REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3kzw_1_G DATA FIRST_RESID -2 DATA SEQUENCE SNAMNFKLNN TLSNEINTLI IGIPEHLNQL ERISFNHIDI TESLERLKHQ DATA SEQUENCE HIIGSKVGKI YTTAFDVQDQ TYRLITVGLG NLKTRSYQDM LKIWGHLFQY DATA SEQUENCE IKSEHIEDTY LLMDSFISKY DQLSDVLMAC GIQSERATYE FDHYKSSKKA DATA SEQUENCE PFKTNLNLIS ESLIELDFIH EGISIGQSIN LARDFSNMPP NVLTPQTFAE DATA SEQUENCE DIVNHFKNTK VKVDVKDYDT LVSEGFGLLQ AVGKGSKHKP RLVTITYNGK DATA SEQUENCE DKDEAPIALV GKGITYDSGG YSIKTKNGMA TMKFDMCGAA NVVGIIEAAS DATA SEQUENCE RLQLPVNIVG VLACAENMIN EASMKPDDVF TALSGETVEV MNTDAEGRLV DATA SEQUENCE LADAVFYANQ YQPSVIMDFA TLTGAAIVAL GDDKAAAFES NSKVILNDIL DATA SEQUENCE QISSEVDEMV FELPITATER ASIKHSDIAD LVNHTNGQGK ALFAASFVTH DATA SEQUENCE FSGQTPHIHF DIAGPATTNK ASYNGPKGPT GFMIPTIVQW LKQQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.580 174.600 -0.033 0.000 1.055 -2 S CA 0.000 58.182 58.200 -0.029 0.000 1.107 -2 S CB 0.000 63.180 63.200 -0.033 0.000 0.593 -1 N N 1.169 119.849 118.700 -0.033 0.000 2.530 -1 N HA 0.581 5.320 4.740 -0.002 0.000 0.277 -1 N C 0.883 176.346 175.510 -0.078 0.000 1.168 -1 N CA 0.406 53.436 53.050 -0.034 0.000 0.979 -1 N CB 1.060 39.549 38.487 0.003 0.000 1.141 -1 N HN 0.675 nan 8.380 nan 0.000 0.459 0 A N 1.592 124.351 122.820 -0.101 0.000 1.930 0 A HA 0.075 4.394 4.320 -0.002 0.000 0.215 0 A C 0.444 177.897 177.584 -0.218 0.000 1.176 0 A CA 1.076 53.006 52.037 -0.179 0.000 0.632 0 A CB -0.040 18.857 19.000 -0.172 0.000 0.819 0 A HN 0.525 nan 8.150 nan 0.000 0.445 1 M N -0.573 118.914 119.600 -0.187 0.000 2.528 1 M HA 0.343 4.821 4.480 -0.002 0.000 0.321 1 M C -1.277 174.912 176.300 -0.185 0.000 1.153 1 M CA -0.669 54.462 55.300 -0.283 0.000 0.951 1 M CB 1.259 33.544 32.600 -0.524 0.000 1.705 1 M HN 0.186 nan 8.290 nan 0.000 0.451 2 N N 1.993 120.552 118.700 -0.234 0.000 2.558 2 N HA 0.418 5.156 4.740 -0.002 0.000 0.242 2 N C -1.896 173.526 175.510 -0.147 0.000 0.979 2 N CA -0.147 52.848 53.050 -0.091 0.000 0.931 2 N CB 0.311 38.772 38.487 -0.044 0.000 1.122 2 N HN 0.353 nan 8.380 nan 0.000 0.508 3 F N 2.439 122.405 119.950 0.025 0.000 2.424 3 F HA 0.368 4.894 4.527 -0.002 0.000 0.356 3 F C 0.810 176.638 175.800 0.047 0.000 1.110 3 F CA -0.249 57.761 58.000 0.018 0.000 1.161 3 F CB 0.929 39.902 39.000 -0.045 0.000 1.115 3 F HN 0.087 nan 8.300 nan 0.000 0.507 4 K N 3.855 124.365 120.400 0.184 0.000 2.324 4 K HA 0.543 4.862 4.320 -0.002 0.000 0.253 4 K C -1.457 175.236 176.600 0.156 0.000 0.932 4 K CA -1.082 55.295 56.287 0.149 0.000 0.799 4 K CB 2.581 35.145 32.500 0.106 0.000 1.154 4 K HN 0.379 nan 8.250 nan 0.000 0.425 5 L N 3.427 124.731 121.223 0.135 0.000 2.289 5 L HA 0.298 4.637 4.340 -0.002 0.000 0.285 5 L C 0.222 177.162 176.870 0.117 0.000 1.049 5 L CA 0.245 55.160 54.840 0.124 0.000 0.804 5 L CB 0.643 42.760 42.059 0.097 0.000 1.195 5 L HN 0.647 nan 8.230 nan 0.000 0.428 6 N N 2.497 121.272 118.700 0.126 0.000 2.677 6 N HA -0.293 4.446 4.740 -0.002 0.000 0.249 6 N C -0.234 175.342 175.510 0.112 0.000 1.073 6 N CA 0.590 53.707 53.050 0.112 0.000 0.737 6 N CB -0.907 37.629 38.487 0.083 0.000 0.999 6 N HN 0.691 nan 8.380 nan 0.000 0.543 7 N N 1.307 120.089 118.700 0.137 0.000 2.458 7 N HA -0.017 4.722 4.740 -0.002 0.000 0.258 7 N C 0.115 175.714 175.510 0.147 0.000 1.219 7 N CA 0.454 53.583 53.050 0.130 0.000 0.902 7 N CB 0.603 39.169 38.487 0.132 0.000 1.076 7 N HN 0.233 nan 8.380 nan 0.000 0.455 8 T N 1.112 115.733 114.554 0.112 0.000 2.923 8 T HA -0.069 4.279 4.350 -0.002 0.000 0.304 8 T C 1.087 175.876 174.700 0.148 0.000 1.044 8 T CA -0.443 61.717 62.100 0.101 0.000 1.141 8 T CB 0.228 69.143 68.868 0.078 0.000 1.023 8 T HN 0.441 nan 8.240 nan 0.000 0.533 9 L N 3.534 124.828 121.223 0.119 0.000 2.774 9 L HA 0.147 4.486 4.340 -0.002 0.000 0.279 9 L C 0.812 177.814 176.870 0.221 0.000 1.137 9 L CA 0.133 55.082 54.840 0.182 0.000 1.021 9 L CB -0.142 41.918 42.059 0.000 0.000 1.366 9 L HN 0.887 nan 8.230 nan 0.000 0.471 10 S N 3.027 118.903 115.700 0.293 0.000 2.565 10 S HA 0.097 4.565 4.470 -0.002 0.000 0.274 10 S C 1.084 175.808 174.600 0.207 0.000 1.309 10 S CA -0.596 57.719 58.200 0.192 0.000 1.043 10 S CB 1.166 64.444 63.200 0.130 0.000 0.939 10 S HN 0.806 nan 8.310 nan 0.000 0.504 11 N N 2.251 121.031 118.700 0.132 0.000 2.409 11 N HA -0.076 4.663 4.740 -0.002 0.000 0.179 11 N C 1.385 176.942 175.510 0.078 0.000 1.032 11 N CA 1.309 54.427 53.050 0.112 0.000 0.898 11 N CB -0.068 38.462 38.487 0.072 0.000 0.971 11 N HN 0.814 nan 8.380 nan 0.000 0.441 12 E N -0.674 119.560 120.200 0.057 0.000 2.371 12 E HA 0.057 4.405 4.350 -0.002 0.000 0.194 12 E C 0.135 176.735 176.600 0.001 0.000 1.012 12 E CA 0.468 56.879 56.400 0.017 0.000 0.860 12 E CB -0.177 29.526 29.700 0.005 0.000 0.811 12 E HN 0.304 nan 8.360 nan 0.000 0.502 13 I N 3.016 123.598 120.570 0.020 0.000 2.352 13 I HA 0.113 4.282 4.170 -0.002 0.000 0.290 13 I C 0.047 176.216 176.117 0.087 0.000 1.036 13 I CA -0.485 60.793 61.300 -0.037 0.000 1.336 13 I CB 0.589 38.407 38.000 -0.303 0.000 1.407 13 I HN 0.138 nan 8.210 nan 0.000 0.497 14 N N 3.292 122.007 118.700 0.024 0.000 2.365 14 N HA 0.111 4.850 4.740 -0.002 0.000 0.257 14 N C -0.632 174.979 175.510 0.168 0.000 1.287 14 N CA -0.418 52.593 53.050 -0.065 0.000 0.882 14 N CB 0.670 39.013 38.487 -0.240 0.000 1.250 14 N HN 0.361 nan 8.380 nan 0.000 0.507 15 T N 0.834 115.539 114.554 0.250 0.000 2.841 15 T HA 0.576 4.925 4.350 -0.002 0.000 0.283 15 T C -1.107 173.740 174.700 0.244 0.000 1.000 15 T CA -0.564 61.669 62.100 0.221 0.000 0.977 15 T CB 2.135 71.070 68.868 0.112 0.000 0.979 15 T HN 0.158 nan 8.240 nan 0.000 0.446 16 L N 3.352 124.674 121.223 0.166 0.000 2.410 16 L HA 0.701 5.040 4.340 -0.002 0.000 0.270 16 L C -1.653 175.222 176.870 0.009 0.000 0.983 16 L CA -0.637 54.220 54.840 0.029 0.000 0.822 16 L CB 1.401 43.330 42.059 -0.217 0.000 1.285 16 L HN 0.675 nan 8.230 nan 0.000 0.409 17 I N 6.084 126.681 120.570 0.046 0.000 2.389 17 I HA 0.509 4.678 4.170 -0.002 0.000 0.288 17 I C -0.738 175.434 176.117 0.092 0.000 0.999 17 I CA -0.351 61.000 61.300 0.085 0.000 1.129 17 I CB 1.535 39.636 38.000 0.168 0.000 1.288 17 I HN 0.445 nan 8.210 nan 0.000 0.444 18 I N 4.578 125.146 120.570 -0.004 0.000 2.582 18 I HA 0.473 4.641 4.170 -0.002 0.000 0.292 18 I C 0.392 176.336 176.117 -0.289 0.000 1.066 18 I CA -0.701 60.538 61.300 -0.102 0.000 1.053 18 I CB 2.216 40.089 38.000 -0.212 0.000 1.241 18 I HN 0.600 nan 8.210 nan 0.000 0.421 19 G N 6.351 114.709 108.800 -0.735 0.000 2.372 19 G HA2 0.583 4.542 3.960 -0.002 0.000 0.283 19 G HA3 0.583 4.542 3.960 -0.002 0.000 0.283 19 G C -0.539 174.019 174.900 -0.569 0.000 1.177 19 G CA -0.269 44.212 45.100 -1.032 0.000 0.842 19 G HN 0.340 nan 8.290 nan 0.000 0.503 20 I N 4.446 124.771 120.570 -0.408 0.000 2.382 20 I HA 0.338 4.507 4.170 -0.002 0.000 0.286 20 I C -2.182 173.787 176.117 -0.246 0.000 1.002 20 I CA -2.813 58.312 61.300 -0.290 0.000 1.135 20 I CB 1.754 39.598 38.000 -0.260 0.000 1.288 20 I HN 0.304 nan 8.210 nan 0.000 0.448 21 P HA 0.283 nan 4.420 nan 0.000 0.281 21 P C 0.580 177.776 177.300 -0.174 0.000 1.281 21 P CA -0.385 62.615 63.100 -0.167 0.000 0.811 21 P CB 1.695 33.324 31.700 -0.118 0.000 1.154 22 E N -0.682 119.403 120.200 -0.193 0.000 2.110 22 E HA -0.155 4.194 4.350 -0.002 0.000 0.193 22 E C 0.035 176.333 176.600 -0.504 0.000 0.988 22 E CA 1.039 57.237 56.400 -0.336 0.000 0.804 22 E CB 0.017 29.502 29.700 -0.358 0.000 0.745 22 E HN 0.454 nan 8.360 nan 0.000 0.458 23 H N -0.115 118.919 119.070 -0.059 0.000 2.800 23 H HA 0.153 4.708 4.556 -0.002 0.000 0.322 23 H C 0.597 175.897 175.328 -0.045 0.000 0.979 23 H CA -0.310 55.712 56.048 -0.044 0.000 1.277 23 H CB 1.626 31.372 29.762 -0.027 0.000 1.484 23 H HN 0.099 nan 8.280 nan 0.000 0.512 24 L N 2.289 123.534 121.223 0.038 0.000 2.201 24 L HA -0.214 4.125 4.340 -0.002 0.000 0.212 24 L C 1.842 178.724 176.870 0.020 0.000 1.105 24 L CA 1.062 55.901 54.840 -0.002 0.000 0.775 24 L CB -0.113 41.928 42.059 -0.030 0.000 0.913 24 L HN 0.553 nan 8.230 nan 0.000 0.440 25 N N -1.375 117.351 118.700 0.044 0.000 2.512 25 N HA -0.185 4.553 4.740 -0.002 0.000 0.183 25 N C 1.563 177.095 175.510 0.037 0.000 1.073 25 N CA 0.655 53.723 53.050 0.030 0.000 0.911 25 N CB -0.316 38.183 38.487 0.020 0.000 0.964 25 N HN 0.277 nan 8.380 nan 0.000 0.447 26 Q N -0.069 119.769 119.800 0.063 0.000 2.369 26 Q HA 0.155 4.494 4.340 -0.002 0.000 0.206 26 Q C 0.333 176.374 176.000 0.069 0.000 0.963 26 Q CA 0.390 56.246 55.803 0.087 0.000 0.894 26 Q CB 0.232 29.052 28.738 0.137 0.000 0.965 26 Q HN 0.502 nan 8.270 nan 0.000 0.475 27 L N 0.972 122.218 121.223 0.037 0.000 2.375 27 L HA 0.225 4.563 4.340 -0.002 0.000 0.268 27 L C 0.588 177.466 176.870 0.014 0.000 1.058 27 L CA -0.589 54.263 54.840 0.020 0.000 0.803 27 L CB 1.003 43.059 42.059 -0.005 0.000 1.212 27 L HN 0.010 nan 8.230 nan 0.000 0.451 28 E N 2.079 122.287 120.200 0.013 0.000 2.376 28 E HA 0.018 4.367 4.350 -0.002 0.000 0.266 28 E C -0.387 176.221 176.600 0.013 0.000 1.009 28 E CA -0.488 55.920 56.400 0.013 0.000 0.902 28 E CB 0.574 30.283 29.700 0.016 0.000 0.972 28 E HN 0.309 nan 8.360 nan 0.000 0.439 29 R N 4.176 124.683 120.500 0.013 0.000 2.584 29 R HA -0.094 4.245 4.340 -0.002 0.000 0.315 29 R C -0.024 176.289 176.300 0.021 0.000 0.863 29 R CA 0.387 56.496 56.100 0.015 0.000 1.139 29 R CB -0.485 29.825 30.300 0.016 0.000 0.880 29 R HN 0.504 nan 8.270 nan 0.000 0.413 30 I N 2.611 123.191 120.570 0.017 0.000 2.533 30 I HA -0.047 4.122 4.170 -0.002 0.000 0.284 30 I C 0.652 176.799 176.117 0.050 0.000 1.109 30 I CA 0.581 61.896 61.300 0.025 0.000 1.412 30 I CB 0.658 38.656 38.000 -0.003 0.000 1.396 30 I HN 0.602 nan 8.210 nan 0.000 0.543 31 S N 6.557 122.296 115.700 0.065 0.000 2.547 31 S HA 0.652 5.120 4.470 -0.002 0.000 0.281 31 S C -0.925 173.748 174.600 0.121 0.000 1.118 31 S CA -0.798 57.450 58.200 0.080 0.000 0.947 31 S CB 1.915 65.144 63.200 0.048 0.000 1.053 31 S HN 0.413 nan 8.310 nan 0.000 0.482 32 F N 3.087 123.003 119.950 -0.058 0.000 2.508 32 F HA 0.606 5.132 4.527 -0.002 0.000 0.325 32 F C 0.808 176.505 175.800 -0.172 0.000 1.090 32 F CA -0.289 57.633 58.000 -0.130 0.000 0.945 32 F CB 1.372 40.293 39.000 -0.133 0.000 1.156 32 F HN 1.070 nan 8.300 nan 0.000 0.463 33 N N 1.753 119.790 118.700 -1.105 0.000 2.869 33 N HA -0.319 4.420 4.740 -0.002 0.000 0.185 33 N C -0.103 174.914 175.510 -0.822 0.000 0.446 33 N CA 2.004 54.455 53.050 -0.998 0.000 1.773 33 N CB -0.995 36.986 38.487 -0.844 0.000 1.411 33 N HN 0.818 nan 8.380 nan 0.000 0.389 34 H N -0.833 118.115 119.070 -0.204 0.000 3.124 34 H HA 0.395 4.950 4.556 -0.002 0.000 0.250 34 H C -0.942 174.349 175.328 -0.062 0.000 1.184 34 H CA -0.007 55.978 56.048 -0.106 0.000 1.013 34 H CB 0.318 30.028 29.762 -0.086 0.000 1.891 34 H HN 0.166 nan 8.280 nan 0.000 0.687 35 I N 1.207 121.784 120.570 0.013 0.000 2.433 35 I HA 0.099 4.267 4.170 -0.002 0.000 0.292 35 I C 0.396 176.545 176.117 0.052 0.000 1.001 35 I CA -0.634 60.687 61.300 0.035 0.000 1.119 35 I CB 2.060 40.076 38.000 0.027 0.000 1.289 35 I HN -0.056 nan 8.210 nan 0.000 0.438 36 D N 6.525 126.955 120.400 0.050 0.000 2.339 36 D HA 0.162 4.801 4.640 -0.002 0.000 0.256 36 D C 0.661 177.004 176.300 0.072 0.000 1.214 36 D CA 0.049 54.082 54.000 0.055 0.000 0.877 36 D CB 0.936 41.758 40.800 0.037 0.000 1.111 36 D HN 0.610 nan 8.370 nan 0.000 0.478 37 I N 0.708 121.340 120.570 0.103 0.000 3.941 37 I HA 0.087 4.255 4.170 -0.002 0.000 0.335 37 I C 1.306 177.495 176.117 0.120 0.000 1.402 37 I CA -0.517 60.878 61.300 0.158 0.000 1.112 37 I CB 0.302 38.477 38.000 0.293 0.000 1.043 37 I HN 0.048 nan 8.210 nan 0.000 0.395 38 T N 1.059 115.651 114.554 0.063 0.000 2.684 38 T HA -0.200 4.149 4.350 -0.002 0.000 0.267 38 T C 1.697 176.413 174.700 0.026 0.000 1.036 38 T CA 2.301 64.419 62.100 0.029 0.000 1.148 38 T CB -0.135 68.742 68.868 0.016 0.000 0.863 38 T HN 0.441 nan 8.240 nan 0.000 0.436 39 E N 1.548 121.766 120.200 0.030 0.000 2.106 39 E HA -0.104 4.245 4.350 -0.002 0.000 0.192 39 E C 2.354 178.973 176.600 0.032 0.000 0.984 39 E CA 1.448 57.858 56.400 0.017 0.000 0.806 39 E CB -0.333 29.372 29.700 0.009 0.000 0.750 39 E HN 0.587 nan 8.360 nan 0.000 0.458 40 S N -0.284 115.460 115.700 0.074 0.000 2.406 40 S HA -0.090 4.379 4.470 -0.002 0.000 0.228 40 S C 2.062 176.750 174.600 0.147 0.000 1.020 40 S CA 0.908 59.179 58.200 0.118 0.000 0.965 40 S CB -0.494 62.802 63.200 0.159 0.000 0.798 40 S HN 0.305 nan 8.310 nan 0.000 0.488 41 L N 0.956 122.244 121.223 0.108 0.000 2.156 41 L HA 0.031 4.370 4.340 -0.002 0.000 0.208 41 L C 2.946 179.796 176.870 -0.034 0.000 1.095 41 L CA 1.462 56.303 54.840 0.001 0.000 0.770 41 L CB -0.495 41.520 42.059 -0.073 0.000 0.914 41 L HN 0.325 nan 8.230 nan 0.000 0.439 42 E N 0.562 120.751 120.200 -0.018 0.000 2.106 42 E HA -0.184 4.165 4.350 -0.002 0.000 0.192 42 E C 2.287 178.875 176.600 -0.019 0.000 0.984 42 E CA 1.257 57.639 56.400 -0.031 0.000 0.806 42 E CB 0.095 29.778 29.700 -0.028 0.000 0.750 42 E HN 0.228 nan 8.360 nan 0.000 0.458 43 R N -0.418 120.080 120.500 -0.003 0.000 2.090 43 R HA 0.003 4.342 4.340 -0.002 0.000 0.228 43 R C 2.443 178.757 176.300 0.023 0.000 1.110 43 R CA 1.179 57.287 56.100 0.013 0.000 0.973 43 R CB -0.265 30.043 30.300 0.014 0.000 0.869 43 R HN 0.256 nan 8.270 nan 0.000 0.440 44 L N 0.634 121.862 121.223 0.008 0.000 2.093 44 L HA -0.148 4.190 4.340 -0.002 0.000 0.208 44 L C 2.576 179.387 176.870 -0.098 0.000 1.085 44 L CA 1.245 56.073 54.840 -0.020 0.000 0.755 44 L CB -0.325 41.731 42.059 -0.005 0.000 0.904 44 L HN 0.134 nan 8.230 nan 0.000 0.435 45 K N -0.459 119.867 120.400 -0.122 0.000 2.097 45 K HA -0.243 4.076 4.320 -0.002 0.000 0.205 45 K C 2.185 178.642 176.600 -0.238 0.000 1.050 45 K CA 1.366 57.536 56.287 -0.194 0.000 0.938 45 K CB -0.043 32.357 32.500 -0.167 0.000 0.718 45 K HN 0.256 nan 8.250 nan 0.000 0.442 46 H N 0.310 119.230 119.070 -0.249 0.000 2.423 46 H HA 0.022 4.577 4.556 -0.002 0.000 0.297 46 H C 1.369 176.470 175.328 -0.378 0.000 1.075 46 H CA 1.588 57.460 56.048 -0.293 0.000 1.342 46 H CB 0.336 30.002 29.762 -0.160 0.000 1.395 46 H HN 0.265 nan 8.280 nan 0.000 0.530 47 Q N -0.694 118.985 119.800 -0.202 0.000 2.403 47 Q HA 0.025 4.363 4.340 -0.002 0.000 0.203 47 Q C -0.321 175.623 176.000 -0.094 0.000 0.932 47 Q CA 0.509 56.231 55.803 -0.136 0.000 0.945 47 Q CB 0.303 29.035 28.738 -0.009 0.000 1.045 47 Q HN 0.709 nan 8.270 nan 0.000 0.511 48 H N -2.638 116.375 119.070 -0.095 0.000 2.958 48 H HA -0.208 4.347 4.556 -0.002 0.000 0.274 48 H C 0.772 176.062 175.328 -0.064 0.000 1.184 48 H CA 0.776 56.766 56.048 -0.096 0.000 1.143 48 H CB -1.836 27.887 29.762 -0.064 0.000 1.297 48 H HN 0.300 nan 8.280 nan 0.000 0.356 49 I N 0.070 120.637 120.570 -0.005 0.000 2.406 49 I HA -0.042 4.127 4.170 -0.002 0.000 0.249 49 I C 1.442 177.519 176.117 -0.067 0.000 1.122 49 I CA 1.263 62.572 61.300 0.015 0.000 1.431 49 I CB 0.125 38.137 38.000 0.020 0.000 1.087 49 I HN 0.289 nan 8.210 nan 0.000 0.424 50 I N -2.246 118.152 120.570 -0.286 0.000 2.957 50 I HA 0.879 5.047 4.170 -0.002 0.000 0.310 50 I C -0.094 175.427 176.117 -0.994 0.000 1.063 50 I CA -0.745 60.126 61.300 -0.714 0.000 1.033 50 I CB 1.935 39.683 38.000 -0.420 0.000 1.230 50 I HN -0.113 nan 8.210 nan 0.000 0.447 51 G N 0.694 108.564 108.800 -1.550 0.000 2.721 51 G HA2 0.471 4.429 3.960 -0.002 0.000 0.296 51 G HA3 0.471 4.429 3.960 -0.002 0.000 0.296 51 G C -0.349 174.326 174.900 -0.375 0.000 1.383 51 G CA -0.015 44.602 45.100 -0.805 0.000 0.788 51 G HN 0.873 nan 8.290 nan 0.000 0.500 52 S N -1.373 114.235 115.700 -0.154 0.000 2.603 52 S HA 0.248 4.716 4.470 -0.002 0.000 0.232 52 S C 0.695 175.271 174.600 -0.040 0.000 1.016 52 S CA -0.006 58.127 58.200 -0.112 0.000 0.976 52 S CB 0.069 63.174 63.200 -0.157 0.000 0.921 52 S HN 0.529 nan 8.310 nan 0.000 0.516 53 K N 2.674 123.097 120.400 0.038 0.000 2.491 53 K HA 0.093 4.412 4.320 -0.002 0.000 0.279 53 K C -0.466 176.139 176.600 0.009 0.000 1.026 53 K CA -0.079 56.227 56.287 0.030 0.000 1.070 53 K CB 0.276 32.815 32.500 0.065 0.000 0.887 53 K HN 0.156 nan 8.250 nan 0.000 0.481 54 V N 4.659 124.558 119.914 -0.026 0.000 2.506 54 V HA -0.039 4.080 4.120 -0.002 0.000 0.296 54 V C 1.488 177.570 176.094 -0.020 0.000 1.004 54 V CA 1.456 63.724 62.300 -0.053 0.000 1.150 54 V CB -0.045 31.734 31.823 -0.073 0.000 0.911 54 V HN 1.171 nan 8.190 nan 0.000 0.476 55 G N 3.625 112.407 108.800 -0.029 0.000 2.162 55 G HA2 -0.294 3.665 3.960 -0.002 0.000 0.260 55 G HA3 -0.294 3.665 3.960 -0.002 0.000 0.260 55 G C 0.304 175.281 174.900 0.128 0.000 0.976 55 G CA 0.472 45.616 45.100 0.074 0.000 0.655 55 G HN 0.741 nan 8.290 nan 0.000 0.533 56 K N 0.687 121.089 120.400 0.002 0.000 2.234 56 K HA 0.529 4.848 4.320 -0.002 0.000 0.282 56 K C 0.429 176.898 176.600 -0.219 0.000 1.039 56 K CA -0.857 55.344 56.287 -0.143 0.000 0.928 56 K CB 0.249 32.644 32.500 -0.175 0.000 1.039 56 K HN 0.048 nan 8.250 nan 0.000 0.470 57 I N 5.432 125.782 120.570 -0.367 0.000 2.342 57 I HA 0.176 4.344 4.170 -0.002 0.000 0.291 57 I C -0.586 175.208 176.117 -0.538 0.000 1.010 57 I CA -0.412 60.650 61.300 -0.397 0.000 1.308 57 I CB 0.305 37.980 38.000 -0.541 0.000 1.400 57 I HN 0.553 nan 8.210 nan 0.000 0.488 58 Y N 3.511 123.672 120.300 -0.232 0.000 2.409 58 Y HA 0.522 5.071 4.550 -0.002 0.000 0.343 58 Y C 0.684 176.482 175.900 -0.170 0.000 0.973 58 Y CA -0.796 57.202 58.100 -0.171 0.000 1.064 58 Y CB 2.130 40.516 38.460 -0.124 0.000 1.207 58 Y HN 0.569 nan 8.280 nan 0.000 0.452 59 T N -1.138 113.434 114.554 0.030 0.000 2.893 59 T HA 0.800 5.149 4.350 -0.002 0.000 0.291 59 T C -0.602 174.143 174.700 0.074 0.000 1.028 59 T CA -0.780 61.344 62.100 0.039 0.000 0.995 59 T CB 2.109 71.016 68.868 0.066 0.000 1.051 59 T HN 0.663 nan 8.240 nan 0.000 0.470 60 T N 0.067 114.668 114.554 0.078 0.000 2.840 60 T HA 0.638 4.986 4.350 -0.002 0.000 0.317 60 T C -1.048 173.736 174.700 0.141 0.000 1.401 60 T CA -0.269 61.891 62.100 0.101 0.000 1.028 60 T CB 1.199 70.124 68.868 0.095 0.000 1.317 60 T HN 1.231 nan 8.240 nan 0.000 0.495 61 A N 2.644 125.551 122.820 0.146 0.000 2.450 61 A HA 0.633 4.952 4.320 -0.002 0.000 0.255 61 A C -0.869 176.874 177.584 0.265 0.000 1.096 61 A CA -0.050 52.090 52.037 0.173 0.000 0.778 61 A CB -0.411 18.658 19.000 0.116 0.000 1.031 61 A HN 0.724 nan 8.150 nan 0.000 0.494 62 F N 2.163 122.170 119.950 0.096 0.000 2.539 62 F HA 0.373 4.899 4.527 -0.002 0.000 0.328 62 F C -1.119 174.769 175.800 0.148 0.000 1.148 62 F CA -1.146 56.910 58.000 0.093 0.000 0.940 62 F CB 1.777 40.814 39.000 0.062 0.000 1.194 62 F HN 0.524 nan 8.300 nan 0.000 0.438 63 D N 4.738 124.941 120.400 -0.328 0.000 2.313 63 D HA 0.341 4.979 4.640 -0.002 0.000 0.239 63 D C -0.924 175.131 176.300 -0.408 0.000 1.142 63 D CA 0.384 54.251 54.000 -0.222 0.000 0.847 63 D CB 1.980 42.699 40.800 -0.136 0.000 1.082 63 D HN 0.308 nan 8.370 nan 0.000 0.480 64 V N 4.553 124.406 119.914 -0.101 0.000 2.443 64 V HA 0.257 4.375 4.120 -0.002 0.000 0.293 64 V C 0.042 176.191 176.094 0.091 0.000 1.021 64 V CA -0.067 62.211 62.300 -0.038 0.000 0.848 64 V CB 0.459 32.322 31.823 0.066 0.000 0.998 64 V HN 0.767 nan 8.190 nan 0.000 0.424 65 Q N 3.349 123.168 119.800 0.032 0.000 1.555 65 Q HA -0.318 4.020 4.340 -0.002 0.000 0.344 65 Q C 0.727 176.757 176.000 0.049 0.000 0.887 65 Q CA 2.200 58.030 55.803 0.045 0.000 0.829 65 Q CB -0.898 27.879 28.738 0.065 0.000 3.625 65 Q HN 1.081 nan 8.270 nan 0.000 0.622 66 D N -0.099 120.341 120.400 0.067 0.000 2.216 66 D HA 0.005 4.643 4.640 -0.002 0.000 0.208 66 D C 0.720 177.056 176.300 0.060 0.000 0.960 66 D CA 0.796 54.827 54.000 0.051 0.000 0.861 66 D CB 0.032 40.856 40.800 0.040 0.000 0.985 66 D HN 0.306 nan 8.370 nan 0.000 0.493 67 Q N 0.439 120.302 119.800 0.104 0.000 2.327 67 Q HA 0.211 4.550 4.340 -0.002 0.000 0.254 67 Q C -0.759 175.297 176.000 0.093 0.000 0.952 67 Q CA -0.213 55.623 55.803 0.054 0.000 0.884 67 Q CB 0.877 29.613 28.738 -0.004 0.000 1.224 67 Q HN 0.078 nan 8.270 nan 0.000 0.422 68 T N 3.995 118.549 114.554 0.001 0.000 2.771 68 T HA 0.303 4.652 4.350 -0.002 0.000 0.291 68 T C -1.085 173.614 174.700 -0.001 0.000 0.954 68 T CA -0.073 62.061 62.100 0.057 0.000 1.045 68 T CB 0.119 69.007 68.868 0.032 0.000 0.917 68 T HN 0.339 nan 8.240 nan 0.000 0.484 69 Y N 1.313 121.691 120.300 0.131 0.000 2.457 69 Y HA 0.460 5.009 4.550 -0.002 0.000 0.333 69 Y C 0.809 176.797 175.900 0.148 0.000 1.119 69 Y CA -1.242 56.951 58.100 0.155 0.000 1.143 69 Y CB 1.258 39.836 38.460 0.196 0.000 1.230 69 Y HN 0.421 nan 8.280 nan 0.000 0.469 70 R N 3.175 123.832 120.500 0.261 0.000 2.220 70 R HA 0.323 4.661 4.340 -0.002 0.000 0.340 70 R C -1.460 174.949 176.300 0.182 0.000 1.076 70 R CA -0.639 55.575 56.100 0.191 0.000 0.920 70 R CB 0.007 30.390 30.300 0.138 0.000 1.062 70 R HN 0.607 nan 8.270 nan 0.000 0.469 71 L N 6.743 128.048 121.223 0.137 0.000 2.276 71 L HA 0.407 4.746 4.340 -0.002 0.000 0.286 71 L C -0.854 176.019 176.870 0.005 0.000 1.061 71 L CA -0.068 54.776 54.840 0.006 0.000 0.807 71 L CB 1.139 43.106 42.059 -0.153 0.000 1.177 71 L HN 0.586 nan 8.230 nan 0.000 0.429 72 I N 4.690 125.258 120.570 -0.003 0.000 2.355 72 I HA 0.318 4.487 4.170 -0.002 0.000 0.288 72 I C -0.153 175.937 176.117 -0.046 0.000 0.999 72 I CA -0.240 61.061 61.300 0.002 0.000 1.163 72 I CB 1.636 39.690 38.000 0.090 0.000 1.316 72 I HN 0.523 nan 8.210 nan 0.000 0.454 73 T N 5.871 120.388 114.554 -0.061 0.000 2.797 73 T HA 0.448 4.796 4.350 -0.002 0.000 0.279 73 T C -0.828 173.852 174.700 -0.033 0.000 0.991 73 T CA -0.398 61.662 62.100 -0.066 0.000 0.979 73 T CB 1.953 70.779 68.868 -0.069 0.000 0.943 73 T HN 0.280 nan 8.240 nan 0.000 0.444 74 V N 3.665 123.531 119.914 -0.080 0.000 2.487 74 V HA 0.804 4.923 4.120 -0.002 0.000 0.298 74 V C 0.442 176.458 176.094 -0.131 0.000 1.028 74 V CA -0.420 61.833 62.300 -0.079 0.000 0.860 74 V CB 1.383 33.158 31.823 -0.079 0.000 0.991 74 V HN 0.974 nan 8.190 nan 0.000 0.427 75 G N 5.132 113.904 108.800 -0.047 0.000 2.441 75 G HA2 0.409 4.368 3.960 -0.002 0.000 0.243 75 G HA3 0.409 4.368 3.960 -0.002 0.000 0.243 75 G C 0.286 175.096 174.900 -0.151 0.000 1.281 75 G CA -0.311 44.742 45.100 -0.077 0.000 0.854 75 G HN 0.865 nan 8.290 nan 0.000 0.560 76 L N 1.782 122.895 121.223 -0.184 0.000 2.701 76 L HA 0.332 4.670 4.340 -0.002 0.000 0.238 76 L C 1.687 178.472 176.870 -0.141 0.000 1.106 76 L CA 0.379 55.103 54.840 -0.193 0.000 0.898 76 L CB -0.505 41.409 42.059 -0.243 0.000 1.188 76 L HN 0.966 nan 8.230 nan 0.000 0.508 77 G N 1.350 110.075 108.800 -0.124 0.000 2.562 77 G HA2 -0.310 3.649 3.960 -0.002 0.000 0.250 77 G HA3 -0.310 3.649 3.960 -0.002 0.000 0.250 77 G C -0.178 174.655 174.900 -0.111 0.000 1.269 77 G CA -0.271 44.765 45.100 -0.106 0.000 0.919 77 G HN 0.245 nan 8.290 nan 0.000 0.574 78 N N 0.855 119.499 118.700 -0.095 0.000 2.442 78 N HA 0.263 5.002 4.740 -0.002 0.000 0.265 78 N C 1.800 177.242 175.510 -0.113 0.000 1.138 78 N CA -0.001 52.997 53.050 -0.086 0.000 0.956 78 N CB 0.818 39.265 38.487 -0.067 0.000 1.067 78 N HN 0.473 nan 8.380 nan 0.000 0.474 79 L N 3.643 124.796 121.223 -0.118 0.000 2.275 79 L HA -0.108 4.231 4.340 -0.002 0.000 0.215 79 L C 2.060 178.733 176.870 -0.328 0.000 1.119 79 L CA 0.949 55.709 54.840 -0.133 0.000 0.790 79 L CB -0.049 41.999 42.059 -0.018 0.000 0.919 79 L HN 0.517 nan 8.230 nan 0.000 0.443 80 K N -0.290 119.800 120.400 -0.517 0.000 2.057 80 K HA -0.091 4.227 4.320 -0.002 0.000 0.206 80 K C 1.261 177.673 176.600 -0.312 0.000 1.050 80 K CA 1.716 57.575 56.287 -0.713 0.000 0.935 80 K CB -0.206 31.970 32.500 -0.540 0.000 0.715 80 K HN 0.335 nan 8.250 nan 0.000 0.439 81 T N -0.732 113.710 114.554 -0.187 0.000 3.221 81 T HA 0.240 4.589 4.350 -0.002 0.000 0.246 81 T C -0.172 174.486 174.700 -0.069 0.000 0.952 81 T CA -0.639 61.402 62.100 -0.098 0.000 0.994 81 T CB -0.052 68.774 68.868 -0.071 0.000 1.127 81 T HN -0.025 nan 8.240 nan 0.000 0.549 82 R N 2.276 122.736 120.500 -0.066 0.000 2.215 82 R HA 0.440 4.778 4.340 -0.002 0.000 0.337 82 R C 0.283 176.583 176.300 -0.001 0.000 1.010 82 R CA -0.248 55.827 56.100 -0.042 0.000 0.871 82 R CB 0.581 30.854 30.300 -0.045 0.000 1.134 82 R HN 0.574 nan 8.270 nan 0.000 0.477 83 S N 2.972 118.674 115.700 0.003 0.000 2.655 83 S HA -0.005 4.464 4.470 -0.002 0.000 0.265 83 S C 0.919 175.566 174.600 0.077 0.000 1.240 83 S CA -0.624 57.605 58.200 0.049 0.000 0.986 83 S CB 0.554 63.781 63.200 0.045 0.000 0.985 83 S HN 0.697 nan 8.310 nan 0.000 0.562 84 Y N 0.513 120.816 120.300 0.006 0.000 2.293 84 Y HA -0.106 4.442 4.550 -0.003 0.000 0.291 84 Y C 2.789 178.689 175.900 -0.000 0.000 1.137 84 Y CA 2.090 60.201 58.100 0.018 0.000 1.202 84 Y CB -0.428 38.047 38.460 0.025 0.000 0.990 84 Y HN 0.879 nan 8.280 nan 0.000 0.537 85 Q N 0.049 119.845 119.800 -0.006 0.000 2.096 85 Q HA -0.227 4.112 4.340 -0.002 0.000 0.204 85 Q C 1.585 177.412 176.000 -0.289 0.000 0.982 85 Q CA 2.013 57.742 55.803 -0.123 0.000 0.850 85 Q CB -0.148 28.588 28.738 -0.003 0.000 0.901 85 Q HN 0.481 nan 8.270 nan 0.000 0.422 86 D N 0.163 120.446 120.400 -0.196 0.000 2.123 86 D HA -0.197 4.442 4.640 -0.002 0.000 0.196 86 D C 1.946 178.088 176.300 -0.263 0.000 0.992 86 D CA 1.448 55.315 54.000 -0.222 0.000 0.833 86 D CB -0.237 40.485 40.800 -0.131 0.000 0.954 86 D HN 0.386 nan 8.370 nan 0.000 0.455 87 M N 0.012 119.482 119.600 -0.216 0.000 2.108 87 M HA -0.128 4.351 4.480 -0.002 0.000 0.261 87 M C 2.336 178.543 176.300 -0.155 0.000 1.066 87 M CA 1.053 56.255 55.300 -0.165 0.000 1.107 87 M CB -0.210 32.356 32.600 -0.057 0.000 1.356 87 M HN -0.004 nan 8.290 nan 0.000 0.406 88 L N -0.284 120.750 121.223 -0.314 0.000 2.093 88 L HA -0.205 4.134 4.340 -0.002 0.000 0.208 88 L C 2.571 179.238 176.870 -0.340 0.000 1.085 88 L CA 1.226 55.922 54.840 -0.239 0.000 0.755 88 L CB -0.630 41.274 42.059 -0.257 0.000 0.904 88 L HN 0.313 nan 8.230 nan 0.000 0.435 89 K N 0.693 120.675 120.400 -0.697 0.000 2.097 89 K HA -0.136 4.182 4.320 -0.002 0.000 0.205 89 K C 2.084 178.400 176.600 -0.472 0.000 1.050 89 K CA 1.109 56.883 56.287 -0.855 0.000 0.938 89 K CB 0.020 32.009 32.500 -0.851 0.000 0.718 89 K HN 0.182 nan 8.250 nan 0.000 0.442 90 I N -0.482 119.885 120.570 -0.338 0.000 2.133 90 I HA -0.274 3.895 4.170 -0.002 0.000 0.238 90 I C 1.955 177.914 176.117 -0.263 0.000 1.074 90 I CA 1.535 62.655 61.300 -0.300 0.000 1.342 90 I CB -0.314 37.445 38.000 -0.402 0.000 1.053 90 I HN 0.308 nan 8.210 nan 0.000 0.404 91 W N 0.681 121.904 121.300 -0.129 0.000 2.388 91 W HA -0.073 4.585 4.660 -0.003 0.000 0.294 91 W C 2.590 179.056 176.519 -0.088 0.000 1.212 91 W CA 0.859 58.080 57.345 -0.205 0.000 1.271 91 W CB -0.867 28.575 29.460 -0.030 0.000 1.126 91 W HN 0.130 nan 8.180 nan 0.000 0.535 92 G N -0.170 108.761 108.800 0.218 0.000 2.480 92 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.216 92 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.216 92 G C 0.951 176.007 174.900 0.260 0.000 1.200 92 G CA 1.453 46.701 45.100 0.247 0.000 0.782 92 G HN 0.394 nan 8.290 nan 0.000 0.554 93 H N -0.707 118.451 119.070 0.146 0.000 2.421 93 H HA -0.008 4.546 4.556 -0.002 0.000 0.298 93 H C 2.435 177.825 175.328 0.103 0.000 1.087 93 H CA 0.626 56.742 56.048 0.114 0.000 1.330 93 H CB 0.088 29.877 29.762 0.046 0.000 1.388 93 H HN 0.284 nan 8.280 nan 0.000 0.526 94 L N 0.190 121.493 121.223 0.134 0.000 1.976 94 L HA -0.163 4.176 4.340 -0.002 0.000 0.209 94 L C 1.628 178.580 176.870 0.136 0.000 1.071 94 L CA 1.600 56.461 54.840 0.035 0.000 0.746 94 L CB -0.613 41.331 42.059 -0.191 0.000 0.890 94 L HN 0.074 nan 8.230 nan 0.000 0.432 95 F N -0.055 120.055 119.950 0.267 0.000 2.216 95 F HA -0.158 4.368 4.527 -0.003 0.000 0.300 95 F C 2.620 178.527 175.800 0.179 0.000 1.085 95 F CA 1.213 59.336 58.000 0.206 0.000 1.326 95 F CB -0.985 38.123 39.000 0.181 0.000 1.027 95 F HN 0.257 nan 8.300 nan 0.000 0.497 96 Q N -1.397 118.625 119.800 0.370 0.000 2.079 96 Q HA -0.240 4.098 4.340 -0.002 0.000 0.200 96 Q C 2.084 178.229 176.000 0.243 0.000 0.974 96 Q CA 1.706 57.674 55.803 0.275 0.000 0.840 96 Q CB -0.498 28.405 28.738 0.275 0.000 0.898 96 Q HN 0.511 nan 8.270 nan 0.000 0.430 97 Y N 0.988 121.376 120.300 0.147 0.000 2.200 97 Y HA -0.232 4.316 4.550 -0.002 0.000 0.290 97 Y C 1.896 177.875 175.900 0.131 0.000 1.137 97 Y CA 1.082 59.246 58.100 0.107 0.000 1.163 97 Y CB -0.013 38.489 38.460 0.071 0.000 0.988 97 Y HN 0.045 nan 8.280 nan 0.000 0.518 98 I N 0.502 121.214 120.570 0.236 0.000 2.163 98 I HA -0.304 3.865 4.170 -0.002 0.000 0.243 98 I C 2.202 178.412 176.117 0.155 0.000 1.085 98 I CA 1.545 62.959 61.300 0.189 0.000 1.347 98 I CB -1.202 36.974 38.000 0.293 0.000 1.044 98 I HN 0.237 nan 8.210 nan 0.000 0.408 99 K N 0.838 121.341 120.400 0.171 0.000 2.062 99 K HA -0.050 4.268 4.320 -0.002 0.000 0.205 99 K C 2.230 178.931 176.600 0.168 0.000 1.051 99 K CA 1.562 57.967 56.287 0.197 0.000 0.941 99 K CB -0.476 32.071 32.500 0.079 0.000 0.719 99 K HN 0.460 nan 8.250 nan 0.000 0.440 100 S N 1.001 116.729 115.700 0.047 0.000 2.447 100 S HA -0.046 4.423 4.470 -0.002 0.000 0.233 100 S C 1.412 175.963 174.600 -0.081 0.000 1.006 100 S CA 0.769 58.961 58.200 -0.014 0.000 0.957 100 S CB 0.019 63.203 63.200 -0.027 0.000 0.773 100 S HN 0.156 nan 8.310 nan 0.000 0.507 101 E N 0.409 120.511 120.200 -0.163 0.000 2.479 101 E HA 0.035 4.384 4.350 -0.002 0.000 0.193 101 E C -0.153 176.431 176.600 -0.027 0.000 1.049 101 E CA 0.036 56.324 56.400 -0.186 0.000 0.870 101 E CB -0.389 29.059 29.700 -0.418 0.000 0.944 101 E HN 0.628 nan 8.360 nan 0.000 0.492 102 H N 0.073 119.076 119.070 -0.112 0.000 2.713 102 H HA -0.184 4.371 4.556 -0.002 0.000 0.311 102 H C -0.521 174.663 175.328 -0.239 0.000 1.175 102 H CA 0.344 56.190 56.048 -0.336 0.000 1.143 102 H CB -2.117 27.370 29.762 -0.458 0.000 1.434 102 H HN 0.162 nan 8.280 nan 0.000 0.418 103 I N 1.065 121.723 120.570 0.147 0.000 2.416 103 I HA 0.008 4.176 4.170 -0.002 0.000 0.288 103 I C 1.567 177.810 176.117 0.211 0.000 1.051 103 I CA 0.377 61.749 61.300 0.120 0.000 1.375 103 I CB 0.928 38.994 38.000 0.111 0.000 1.407 103 I HN 0.290 nan 8.210 nan 0.000 0.516 104 E N 3.342 123.612 120.200 0.117 0.000 2.372 104 E HA 0.110 4.458 4.350 -0.002 0.000 0.201 104 E C -0.517 176.121 176.600 0.064 0.000 0.938 104 E CA 0.331 56.816 56.400 0.142 0.000 0.944 104 E CB 0.663 30.412 29.700 0.082 0.000 0.937 104 E HN 0.572 nan 8.360 nan 0.000 0.495 105 D N 0.428 120.838 120.400 0.017 0.000 2.788 105 D HA 0.225 4.864 4.640 -0.002 0.000 0.247 105 D C -0.998 175.265 176.300 -0.062 0.000 1.236 105 D CA 0.028 54.005 54.000 -0.037 0.000 0.898 105 D CB 2.372 43.136 40.800 -0.061 0.000 1.401 105 D HN -0.105 nan 8.370 nan 0.000 0.549 106 T N 1.047 115.548 114.554 -0.090 0.000 2.889 106 T HA 0.411 4.760 4.350 -0.002 0.000 0.315 106 T C -1.541 173.100 174.700 -0.098 0.000 1.291 106 T CA -0.475 61.581 62.100 -0.073 0.000 1.028 106 T CB 0.784 69.683 68.868 0.052 0.000 1.235 106 T HN 0.096 nan 8.240 nan 0.000 0.491 107 Y N 2.154 122.520 120.300 0.110 0.000 2.301 107 Y HA 0.699 5.248 4.550 -0.002 0.000 0.325 107 Y C 0.084 176.036 175.900 0.086 0.000 1.203 107 Y CA -1.090 57.072 58.100 0.105 0.000 1.255 107 Y CB 1.156 39.673 38.460 0.095 0.000 1.232 107 Y HN 0.423 nan 8.280 nan 0.000 0.501 108 L N 4.064 125.467 121.223 0.299 0.000 2.406 108 L HA 0.459 4.797 4.340 -0.002 0.000 0.270 108 L C -1.649 175.373 176.870 0.253 0.000 0.982 108 L CA -0.904 54.084 54.840 0.246 0.000 0.843 108 L CB 1.016 43.209 42.059 0.225 0.000 1.225 108 L HN 0.459 nan 8.230 nan 0.000 0.412 109 L N 5.911 127.282 121.223 0.246 0.000 2.404 109 L HA 0.196 4.535 4.340 -0.002 0.000 0.277 109 L C 1.353 178.427 176.870 0.340 0.000 1.184 109 L CA 0.291 55.268 54.840 0.229 0.000 1.013 109 L CB 0.595 42.733 42.059 0.133 0.000 1.318 109 L HN 0.804 nan 8.230 nan 0.000 0.435 110 M N 0.636 120.418 119.600 0.304 0.000 2.279 110 M HA -0.135 4.344 4.480 -0.002 0.000 0.264 110 M C 1.363 177.867 176.300 0.341 0.000 1.062 110 M CA 1.451 56.959 55.300 0.348 0.000 1.099 110 M CB -0.258 32.482 32.600 0.233 0.000 1.394 110 M HN 0.472 nan 8.290 nan 0.000 0.426 111 D N -0.695 119.840 120.400 0.226 0.000 2.263 111 D HA -0.098 4.541 4.640 -0.002 0.000 0.208 111 D C 2.022 178.397 176.300 0.126 0.000 0.971 111 D CA 1.543 55.637 54.000 0.155 0.000 0.867 111 D CB -0.335 40.528 40.800 0.105 0.000 0.929 111 D HN 0.575 nan 8.370 nan 0.000 0.492 112 S N -0.927 114.845 115.700 0.120 0.000 2.522 112 S HA -0.028 4.441 4.470 -0.002 0.000 0.227 112 S C 1.590 176.074 174.600 -0.193 0.000 0.986 112 S CA 0.125 58.288 58.200 -0.062 0.000 0.929 112 S CB -0.401 62.699 63.200 -0.167 0.000 0.769 112 S HN 0.118 nan 8.310 nan 0.000 0.529 113 F N 1.262 121.215 119.950 0.005 0.000 2.656 113 F HA 0.502 5.028 4.527 -0.002 0.000 0.291 113 F C 0.680 176.503 175.800 0.037 0.000 1.122 113 F CA -0.456 57.533 58.000 -0.019 0.000 1.427 113 F CB 0.120 39.137 39.000 0.028 0.000 1.125 113 F HN 0.105 nan 8.300 nan 0.000 0.583 114 I N 0.580 121.284 120.570 0.222 0.000 2.331 114 I HA 0.244 4.412 4.170 -0.002 0.000 0.292 114 I C 0.290 176.466 176.117 0.098 0.000 0.998 114 I CA -0.426 60.967 61.300 0.156 0.000 1.267 114 I CB 1.026 39.110 38.000 0.141 0.000 1.386 114 I HN -0.067 nan 8.210 nan 0.000 0.476 115 S N 4.388 120.147 115.700 0.097 0.000 2.726 115 S HA 0.427 4.896 4.470 -0.002 0.000 0.308 115 S C 0.617 175.248 174.600 0.051 0.000 1.115 115 S CA -0.930 57.328 58.200 0.096 0.000 0.965 115 S CB 1.706 65.014 63.200 0.181 0.000 1.145 115 S HN 0.749 nan 8.310 nan 0.000 0.532 116 K N -0.622 119.759 120.400 -0.032 0.000 2.366 116 K HA 0.005 4.324 4.320 -0.002 0.000 0.198 116 K C 0.686 177.167 176.600 -0.199 0.000 1.044 116 K CA 0.950 57.144 56.287 -0.155 0.000 0.973 116 K CB -0.572 31.770 32.500 -0.264 0.000 0.767 116 K HN 0.642 nan 8.250 nan 0.000 0.475 117 Y N 1.712 122.018 120.300 0.009 0.000 2.561 117 Y HA 0.093 4.642 4.550 -0.002 0.000 0.291 117 Y C 0.303 176.211 175.900 0.014 0.000 1.141 117 Y CA 0.087 58.193 58.100 0.010 0.000 1.303 117 Y CB 0.173 38.639 38.460 0.010 0.000 1.015 117 Y HN 0.090 nan 8.280 nan 0.000 0.547 118 D N -0.642 119.840 120.400 0.136 0.000 2.340 118 D HA 0.164 4.803 4.640 -0.002 0.000 0.243 118 D C -0.708 175.616 176.300 0.039 0.000 0.988 118 D CA -0.568 53.487 54.000 0.093 0.000 0.959 118 D CB 1.543 42.406 40.800 0.105 0.000 1.226 118 D HN 0.044 nan 8.370 nan 0.000 0.509 119 Q N 0.763 120.573 119.800 0.016 0.000 2.214 119 Q HA 0.167 4.506 4.340 -0.002 0.000 0.251 119 Q C 0.752 176.711 176.000 -0.069 0.000 0.936 119 Q CA -0.649 55.134 55.803 -0.034 0.000 0.894 119 Q CB 1.795 30.502 28.738 -0.052 0.000 1.252 119 Q HN 0.289 nan 8.270 nan 0.000 0.448 120 L N 2.516 123.662 121.223 -0.128 0.000 2.079 120 L HA -0.221 4.118 4.340 -0.002 0.000 0.210 120 L C 2.191 178.855 176.870 -0.344 0.000 1.081 120 L CA 2.621 57.351 54.840 -0.184 0.000 0.752 120 L CB -0.589 41.352 42.059 -0.195 0.000 0.896 120 L HN 0.845 nan 8.230 nan 0.000 0.433 121 S N -1.738 113.639 115.700 -0.538 0.000 2.383 121 S HA -0.166 4.303 4.470 -0.002 0.000 0.227 121 S C 1.683 176.143 174.600 -0.233 0.000 1.026 121 S CA 1.155 58.922 58.200 -0.721 0.000 0.981 121 S CB -0.678 62.124 63.200 -0.662 0.000 0.818 121 S HN 0.484 nan 8.310 nan 0.000 0.472 122 D N 1.452 121.803 120.400 -0.082 0.000 2.149 122 D HA 0.035 4.674 4.640 -0.002 0.000 0.201 122 D C 2.134 178.535 176.300 0.169 0.000 0.972 122 D CA 0.831 54.885 54.000 0.090 0.000 0.835 122 D CB -0.499 40.377 40.800 0.128 0.000 0.966 122 D HN 0.352 nan 8.370 nan 0.000 0.476 123 V N 0.920 120.914 119.914 0.133 0.000 2.307 123 V HA -0.163 3.956 4.120 -0.002 0.000 0.245 123 V C 2.524 178.707 176.094 0.149 0.000 1.045 123 V CA 1.110 63.562 62.300 0.253 0.000 1.024 123 V CB -0.434 31.553 31.823 0.273 0.000 0.651 123 V HN 0.185 nan 8.190 nan 0.000 0.449 124 L N -1.272 119.951 121.223 0.000 0.000 2.156 124 L HA -0.137 4.201 4.340 -0.002 0.000 0.208 124 L C 2.425 179.212 176.870 -0.139 0.000 1.095 124 L CA 1.183 55.949 54.840 -0.123 0.000 0.770 124 L CB -0.489 41.530 42.059 -0.068 0.000 0.914 124 L HN 0.347 nan 8.230 nan 0.000 0.439 125 M N 0.385 119.974 119.600 -0.019 0.000 2.067 125 M HA -0.139 4.339 4.480 -0.002 0.000 0.260 125 M C 2.383 178.685 176.300 0.004 0.000 1.069 125 M CA 2.156 57.476 55.300 0.033 0.000 1.117 125 M CB -0.396 32.276 32.600 0.120 0.000 1.334 125 M HN 0.179 nan 8.290 nan 0.000 0.407 126 A N -1.003 121.849 122.820 0.054 0.000 1.908 126 A HA -0.229 4.090 4.320 -0.002 0.000 0.218 126 A C 2.474 179.933 177.584 -0.208 0.000 1.181 126 A CA 1.893 53.941 52.037 0.019 0.000 0.627 126 A CB -1.773 17.293 19.000 0.111 0.000 0.818 126 A HN 0.751 nan 8.150 nan 0.000 0.445 127 C N -0.657 118.224 119.300 -0.699 0.000 2.413 127 C HA -0.020 4.439 4.460 -0.002 0.000 0.276 127 C C 2.953 177.673 174.990 -0.449 0.000 1.236 127 C CA 1.328 59.637 59.018 -1.182 0.000 1.735 127 C CB -1.571 25.233 27.740 -1.561 0.000 2.031 127 C HN 0.618 nan 8.230 nan 0.000 0.474 128 G N 0.213 108.779 108.800 -0.390 0.000 2.404 128 G HA2 -0.118 3.840 3.960 -0.002 0.000 0.215 128 G HA3 -0.118 3.840 3.960 -0.002 0.000 0.215 128 G C 1.521 176.331 174.900 -0.151 0.000 1.174 128 G CA 1.159 46.075 45.100 -0.307 0.000 0.780 128 G HN 0.592 nan 8.290 nan 0.000 0.537 129 I N 0.314 120.837 120.570 -0.077 0.000 2.142 129 I HA -0.180 3.989 4.170 -0.002 0.000 0.240 129 I C 2.918 179.048 176.117 0.022 0.000 1.078 129 I CA 1.034 62.329 61.300 -0.009 0.000 1.343 129 I CB -0.192 37.833 38.000 0.042 0.000 1.046 129 I HN 0.103 nan 8.210 nan 0.000 0.405 130 Q N 0.505 120.353 119.800 0.081 0.000 2.291 130 Q HA -0.130 4.209 4.340 -0.002 0.000 0.205 130 Q C 2.405 178.500 176.000 0.160 0.000 0.970 130 Q CA 1.692 57.621 55.803 0.210 0.000 0.876 130 Q CB -0.494 28.479 28.738 0.391 0.000 0.935 130 Q HN 0.644 nan 8.270 nan 0.000 0.455 131 S N 0.033 115.649 115.700 -0.140 0.000 2.442 131 S HA -0.101 4.367 4.470 -0.002 0.000 0.236 131 S C 1.497 175.962 174.600 -0.226 0.000 1.007 131 S CA 0.886 58.740 58.200 -0.577 0.000 0.965 131 S CB 0.139 62.968 63.200 -0.618 0.000 0.773 131 S HN 0.231 nan 8.310 nan 0.000 0.504 132 E N 0.815 120.969 120.200 -0.077 0.000 2.306 132 E HA 0.186 4.535 4.350 -0.002 0.000 0.201 132 E C 2.176 178.812 176.600 0.060 0.000 0.874 132 E CA 0.154 56.547 56.400 -0.010 0.000 0.972 132 E CB -0.302 29.393 29.700 -0.007 0.000 0.957 132 E HN 0.548 nan 8.360 nan 0.000 0.492 133 R N 1.089 121.625 120.500 0.060 0.000 2.073 133 R HA 0.021 4.359 4.340 -0.002 0.000 0.229 133 R C 2.112 178.492 176.300 0.135 0.000 1.120 133 R CA 1.358 57.502 56.100 0.073 0.000 0.967 133 R CB -0.071 30.258 30.300 0.049 0.000 0.862 133 R HN 0.083 nan 8.270 nan 0.000 0.436 134 A N -0.136 122.784 122.820 0.167 0.000 2.014 134 A HA -0.080 4.239 4.320 -0.002 0.000 0.218 134 A C 1.842 179.546 177.584 0.200 0.000 1.163 134 A CA 1.571 53.731 52.037 0.207 0.000 0.652 134 A CB -0.370 18.798 19.000 0.279 0.000 0.808 134 A HN 0.568 nan 8.150 nan 0.000 0.449 135 T N -4.228 110.427 114.554 0.169 0.000 3.122 135 T HA 0.195 4.544 4.350 -0.002 0.000 0.250 135 T C 0.323 175.088 174.700 0.109 0.000 1.067 135 T CA -0.402 61.768 62.100 0.118 0.000 0.966 135 T CB -0.647 68.249 68.868 0.046 0.000 1.002 135 T HN 0.297 nan 8.240 nan 0.000 0.542 136 Y N 3.739 124.063 120.300 0.040 0.000 2.610 136 Y HA 0.313 4.862 4.550 -0.002 0.000 0.332 136 Y C 0.218 176.159 175.900 0.069 0.000 1.201 136 Y CA -0.616 57.513 58.100 0.047 0.000 1.465 136 Y CB 0.445 38.938 38.460 0.056 0.000 1.283 136 Y HN 0.505 nan 8.280 nan 0.000 0.563 137 E N 5.462 125.282 120.200 -0.634 0.000 2.343 137 E HA 0.285 4.634 4.350 -0.002 0.000 0.278 137 E C -2.123 174.155 176.600 -0.537 0.000 0.910 137 E CA -0.885 55.227 56.400 -0.481 0.000 0.757 137 E CB 1.427 31.011 29.700 -0.194 0.000 1.218 137 E HN 0.561 nan 8.360 nan 0.000 0.435 138 F N 3.740 123.465 119.950 -0.374 0.000 2.319 138 F HA 0.260 4.786 4.527 -0.001 0.000 0.356 138 F C -0.417 175.419 175.800 0.061 0.000 1.100 138 F CA -0.717 57.244 58.000 -0.064 0.000 1.220 138 F CB 0.742 39.776 39.000 0.056 0.000 1.506 138 F HN 0.521 nan 8.300 nan 0.000 0.512 139 D N 0.356 120.634 120.400 -0.203 0.000 2.501 139 D HA 0.029 4.668 4.640 -0.002 0.000 0.226 139 D C 0.914 177.017 176.300 -0.329 0.000 1.198 139 D CA 0.010 53.893 54.000 -0.194 0.000 0.830 139 D CB -0.734 39.956 40.800 -0.183 0.000 1.014 139 D HN 0.465 nan 8.370 nan 0.000 0.496 140 H N -0.533 118.206 119.070 -0.551 0.000 2.491 140 H HA 0.020 4.574 4.556 -0.002 0.000 0.290 140 H C 0.370 175.354 175.328 -0.574 0.000 1.050 140 H CA 1.198 56.877 56.048 -0.616 0.000 1.309 140 H CB -0.110 29.118 29.762 -0.889 0.000 1.392 140 H HN 0.239 nan 8.280 nan 0.000 0.554 141 Y N 0.140 120.388 120.300 -0.086 0.000 2.507 141 Y HA 0.192 4.741 4.550 -0.002 0.000 0.254 141 Y C 0.350 176.237 175.900 -0.022 0.000 1.171 141 Y CA -0.373 57.715 58.100 -0.020 0.000 1.238 141 Y CB 0.556 39.042 38.460 0.043 0.000 1.148 141 Y HN -0.127 nan 8.280 nan 0.000 0.525 142 K N 0.111 120.536 120.400 0.041 0.000 2.205 142 K HA 0.238 4.556 4.320 -0.002 0.000 0.279 142 K C 0.800 177.385 176.600 -0.025 0.000 1.027 142 K CA -0.026 56.270 56.287 0.014 0.000 0.932 142 K CB 1.877 34.370 32.500 -0.011 0.000 1.032 142 K HN 0.026 nan 8.250 nan 0.000 0.466 143 S N 0.806 116.501 115.700 -0.009 0.000 2.406 143 S HA -0.098 4.370 4.470 -0.002 0.000 0.228 143 S C 1.200 175.781 174.600 -0.032 0.000 1.020 143 S CA 0.992 59.180 58.200 -0.021 0.000 0.965 143 S CB 0.064 63.260 63.200 -0.007 0.000 0.798 143 S HN 0.714 nan 8.310 nan 0.000 0.488 144 S N 2.302 117.986 115.700 -0.027 0.000 2.704 144 S HA 0.232 4.700 4.470 -0.002 0.000 0.241 144 S C -0.142 174.431 174.600 -0.045 0.000 1.264 144 S CA -0.878 57.303 58.200 -0.030 0.000 1.236 144 S CB -0.682 62.507 63.200 -0.018 0.000 0.928 144 S HN 0.462 nan 8.310 nan 0.000 0.492 145 K N 1.684 122.042 120.400 -0.069 0.000 2.297 145 K HA 0.297 4.616 4.320 -0.002 0.000 0.286 145 K C 0.007 176.556 176.600 -0.085 0.000 1.053 145 K CA -0.804 55.424 56.287 -0.098 0.000 0.940 145 K CB 0.707 33.111 32.500 -0.161 0.000 1.019 145 K HN 0.415 nan 8.250 nan 0.000 0.475 146 K N 1.716 122.073 120.400 -0.073 0.000 2.237 146 K HA 0.299 4.617 4.320 -0.002 0.000 0.270 146 K C -0.280 176.291 176.600 -0.050 0.000 1.015 146 K CA -0.676 55.583 56.287 -0.048 0.000 0.949 146 K CB 0.893 33.373 32.500 -0.033 0.000 0.976 146 K HN 0.631 nan 8.250 nan 0.000 0.472 147 A N 3.672 126.482 122.820 -0.016 0.000 2.488 147 A HA 0.217 4.535 4.320 -0.002 0.000 0.249 147 A C -1.790 175.821 177.584 0.045 0.000 1.083 147 A CA -1.232 50.803 52.037 -0.002 0.000 0.768 147 A CB -0.647 18.366 19.000 0.020 0.000 1.017 147 A HN 0.703 nan 8.150 nan 0.000 0.496 148 P HA 0.400 nan 4.420 nan 0.000 0.271 148 P C -0.928 176.414 177.300 0.069 0.000 1.216 148 P CA 0.243 63.323 63.100 -0.033 0.000 0.771 148 P CB 0.327 31.966 31.700 -0.102 0.000 0.864 149 F N 0.091 119.987 119.950 -0.091 0.000 2.577 149 F HA 0.654 5.180 4.527 -0.002 0.000 0.318 149 F C -0.525 175.249 175.800 -0.042 0.000 1.065 149 F CA -1.415 56.560 58.000 -0.041 0.000 0.929 149 F CB 1.584 40.591 39.000 0.011 0.000 1.237 149 F HN -0.070 nan 8.300 nan 0.000 0.468 150 K N 1.935 122.381 120.400 0.078 0.000 2.183 150 K HA 0.380 4.699 4.320 -0.002 0.000 0.274 150 K C -0.888 175.757 176.600 0.077 0.000 1.009 150 K CA -0.502 55.770 56.287 -0.025 0.000 0.888 150 K CB 1.796 34.295 32.500 -0.003 0.000 1.078 150 K HN 0.805 nan 8.250 nan 0.000 0.459 151 T N 3.167 117.703 114.554 -0.031 0.000 2.743 151 T HA 0.213 4.562 4.350 -0.002 0.000 0.292 151 T C -0.011 174.652 174.700 -0.061 0.000 0.972 151 T CA -0.736 61.380 62.100 0.027 0.000 0.967 151 T CB 0.239 69.119 68.868 0.021 0.000 0.926 151 T HN 0.244 nan 8.240 nan 0.000 0.459 152 N N 4.120 122.804 118.700 -0.026 0.000 2.401 152 N HA 0.211 4.950 4.740 -0.002 0.000 0.255 152 N C -0.671 174.790 175.510 -0.081 0.000 1.110 152 N CA -0.180 52.835 53.050 -0.058 0.000 0.949 152 N CB 0.883 39.355 38.487 -0.025 0.000 1.110 152 N HN 0.527 nan 8.380 nan 0.000 0.490 153 L N 2.796 123.926 121.223 -0.154 0.000 2.259 153 L HA 0.263 4.602 4.340 -0.002 0.000 0.288 153 L C 0.438 177.301 176.870 -0.011 0.000 1.051 153 L CA -0.438 54.325 54.840 -0.127 0.000 0.824 153 L CB 0.500 42.352 42.059 -0.344 0.000 1.206 153 L HN 0.244 nan 8.230 nan 0.000 0.429 154 N N 5.971 124.707 118.700 0.060 0.000 2.521 154 N HA 0.258 4.997 4.740 -0.002 0.000 0.236 154 N C -0.586 175.078 175.510 0.258 0.000 1.067 154 N CA -0.277 52.873 53.050 0.167 0.000 0.939 154 N CB 1.061 39.666 38.487 0.196 0.000 1.201 154 N HN 0.436 nan 8.380 nan 0.000 0.511 155 L N 3.300 124.654 121.223 0.219 0.000 2.367 155 L HA 0.356 4.694 4.340 -0.002 0.000 0.275 155 L C 0.419 177.414 176.870 0.208 0.000 1.129 155 L CA -0.008 54.966 54.840 0.222 0.000 0.839 155 L CB 0.465 42.649 42.059 0.209 0.000 1.133 155 L HN 0.283 nan 8.230 nan 0.000 0.453 156 I N 2.868 123.561 120.570 0.205 0.000 2.382 156 I HA 0.291 4.459 4.170 -0.002 0.000 0.286 156 I C -0.073 176.128 176.117 0.139 0.000 1.002 156 I CA 0.083 61.478 61.300 0.158 0.000 1.135 156 I CB 1.799 39.891 38.000 0.152 0.000 1.288 156 I HN 0.537 nan 8.210 nan 0.000 0.448 157 S N 3.902 119.669 115.700 0.111 0.000 2.547 157 S HA 0.294 4.763 4.470 -0.002 0.000 0.281 157 S C 0.453 175.098 174.600 0.074 0.000 1.118 157 S CA -0.536 57.724 58.200 0.100 0.000 0.947 157 S CB 1.947 65.210 63.200 0.105 0.000 1.053 157 S HN 0.745 nan 8.310 nan 0.000 0.482 158 E N 1.726 121.966 120.200 0.066 0.000 2.216 158 E HA 0.048 4.396 4.350 -0.002 0.000 0.192 158 E C 0.023 176.652 176.600 0.049 0.000 0.988 158 E CA 0.641 57.072 56.400 0.051 0.000 0.834 158 E CB 0.274 30.002 29.700 0.046 0.000 0.772 158 E HN 0.593 nan 8.360 nan 0.000 0.479 159 S N 0.534 116.265 115.700 0.053 0.000 2.440 159 S HA 0.371 4.840 4.470 -0.002 0.000 0.142 159 S C -0.874 173.759 174.600 0.054 0.000 1.578 159 S CA -0.916 57.313 58.200 0.048 0.000 1.260 159 S CB 0.748 63.972 63.200 0.040 0.000 1.407 159 S HN 0.077 nan 8.310 nan 0.000 0.392 160 L N 2.405 123.664 121.223 0.060 0.000 2.513 160 L HA 0.603 4.942 4.340 -0.002 0.000 0.261 160 L C -1.212 175.695 176.870 0.063 0.000 0.945 160 L CA -0.589 54.290 54.840 0.065 0.000 0.848 160 L CB 2.010 44.114 42.059 0.075 0.000 1.334 160 L HN 0.536 nan 8.230 nan 0.000 0.407 161 I N 1.521 122.128 120.570 0.062 0.000 4.399 161 I HA 0.211 4.380 4.170 -0.002 0.000 0.301 161 I C 0.167 176.315 176.117 0.052 0.000 1.198 161 I CA -0.006 61.327 61.300 0.055 0.000 1.315 161 I CB 0.305 38.334 38.000 0.048 0.000 1.452 161 I HN 0.480 nan 8.210 nan 0.000 0.457 162 E N 1.627 121.866 120.200 0.064 0.000 2.366 162 E HA 0.194 4.543 4.350 -0.002 0.000 0.266 162 E C 0.406 177.028 176.600 0.038 0.000 1.015 162 E CA 0.525 56.959 56.400 0.057 0.000 0.906 162 E CB 0.543 30.307 29.700 0.107 0.000 0.979 162 E HN 0.187 nan 8.360 nan 0.000 0.443 163 L N 3.155 124.363 121.223 -0.024 0.000 2.808 163 L HA 0.123 4.461 4.340 -0.002 0.000 0.246 163 L C 0.490 177.219 176.870 -0.235 0.000 1.153 163 L CA -0.029 54.730 54.840 -0.135 0.000 0.956 163 L CB 0.423 42.396 42.059 -0.143 0.000 1.270 163 L HN 0.458 nan 8.230 nan 0.000 0.528 164 D N 0.035 120.343 120.400 -0.153 0.000 2.234 164 D HA -0.093 4.545 4.640 -0.002 0.000 0.205 164 D C 1.837 177.976 176.300 -0.268 0.000 0.962 164 D CA 1.254 55.133 54.000 -0.203 0.000 0.855 164 D CB 0.138 40.768 40.800 -0.284 0.000 0.951 164 D HN 0.210 nan 8.370 nan 0.000 0.500 165 F N 0.745 120.620 119.950 -0.124 0.000 2.293 165 F HA 0.030 4.556 4.527 -0.003 0.000 0.300 165 F C 2.281 177.960 175.800 -0.202 0.000 1.086 165 F CA 0.423 58.349 58.000 -0.124 0.000 1.375 165 F CB -0.290 38.653 39.000 -0.095 0.000 1.045 165 F HN -0.060 nan 8.300 nan 0.000 0.516 166 I N -1.115 119.343 120.570 -0.186 0.000 2.277 166 I HA -0.239 3.929 4.170 -0.002 0.000 0.243 166 I C 2.360 178.261 176.117 -0.361 0.000 1.094 166 I CA 0.889 61.927 61.300 -0.436 0.000 1.393 166 I CB -0.569 36.934 38.000 -0.828 0.000 1.078 166 I HN 0.093 nan 8.210 nan 0.000 0.417 167 H N 0.547 119.473 119.070 -0.240 0.000 2.456 167 H HA -0.174 4.381 4.556 -0.002 0.000 0.296 167 H C 2.009 177.261 175.328 -0.127 0.000 1.079 167 H CA 1.325 57.270 56.048 -0.172 0.000 1.322 167 H CB -0.240 29.443 29.762 -0.131 0.000 1.388 167 H HN 0.463 nan 8.280 nan 0.000 0.538 168 E N 0.182 120.377 120.200 -0.009 0.000 2.072 168 E HA -0.090 4.258 4.350 -0.002 0.000 0.191 168 E C 2.468 179.057 176.600 -0.018 0.000 0.985 168 E CA 0.817 57.205 56.400 -0.020 0.000 0.801 168 E CB -0.119 29.564 29.700 -0.030 0.000 0.750 168 E HN 0.461 nan 8.360 nan 0.000 0.452 169 G N 1.042 109.818 108.800 -0.040 0.000 2.408 169 G HA2 -0.212 3.746 3.960 -0.002 0.000 0.217 169 G HA3 -0.212 3.746 3.960 -0.002 0.000 0.217 169 G C 1.565 176.435 174.900 -0.051 0.000 1.150 169 G CA 0.688 45.761 45.100 -0.045 0.000 0.776 169 G HN 0.225 nan 8.290 nan 0.000 0.542 170 I N 1.866 122.395 120.570 -0.067 0.000 2.179 170 I HA -0.226 3.943 4.170 -0.002 0.000 0.242 170 I C 3.175 179.283 176.117 -0.017 0.000 1.088 170 I CA 1.630 62.906 61.300 -0.039 0.000 1.357 170 I CB -0.206 37.792 38.000 -0.004 0.000 1.051 170 I HN 0.327 nan 8.210 nan 0.000 0.409 171 S N 0.826 116.519 115.700 -0.012 0.000 2.402 171 S HA -0.090 4.378 4.470 -0.002 0.000 0.229 171 S C 1.959 176.554 174.600 -0.010 0.000 1.021 171 S CA 0.811 59.005 58.200 -0.010 0.000 0.974 171 S CB -0.735 62.457 63.200 -0.013 0.000 0.800 171 S HN 0.403 nan 8.310 nan 0.000 0.484 172 I N 2.225 122.788 120.570 -0.013 0.000 2.202 172 I HA -0.022 4.147 4.170 -0.002 0.000 0.242 172 I C 2.944 179.050 176.117 -0.017 0.000 1.091 172 I CA 1.122 62.414 61.300 -0.014 0.000 1.368 172 I CB -1.024 36.973 38.000 -0.006 0.000 1.058 172 I HN 0.469 nan 8.210 nan 0.000 0.410 173 G N -0.058 108.733 108.800 -0.015 0.000 2.440 173 G HA2 -0.256 3.702 3.960 -0.002 0.000 0.218 173 G HA3 -0.256 3.702 3.960 -0.002 0.000 0.218 173 G C 1.579 176.467 174.900 -0.020 0.000 1.154 173 G CA 0.452 45.543 45.100 -0.016 0.000 0.767 173 G HN 0.400 nan 8.290 nan 0.000 0.552 174 Q N 0.227 120.021 119.800 -0.011 0.000 2.224 174 Q HA -0.017 4.322 4.340 -0.002 0.000 0.203 174 Q C 2.917 178.909 176.000 -0.014 0.000 0.970 174 Q CA 1.129 56.930 55.803 -0.003 0.000 0.865 174 Q CB 0.011 28.752 28.738 0.005 0.000 0.922 174 Q HN 0.458 nan 8.270 nan 0.000 0.445 175 S N 0.665 116.356 115.700 -0.015 0.000 2.387 175 S HA -0.059 4.410 4.470 -0.002 0.000 0.226 175 S C 1.889 176.464 174.600 -0.043 0.000 1.026 175 S CA 0.717 58.908 58.200 -0.016 0.000 0.972 175 S CB -0.054 63.141 63.200 -0.007 0.000 0.814 175 S HN 0.295 nan 8.310 nan 0.000 0.477 176 I N 2.223 122.755 120.570 -0.063 0.000 2.226 176 I HA -0.184 3.985 4.170 -0.002 0.000 0.245 176 I C 1.916 177.931 176.117 -0.169 0.000 1.100 176 I CA 0.887 62.126 61.300 -0.102 0.000 1.374 176 I CB -0.414 37.528 38.000 -0.097 0.000 1.057 176 I HN 0.206 nan 8.210 nan 0.000 0.413 177 N N 0.722 119.318 118.700 -0.173 0.000 2.244 177 N HA -0.150 4.589 4.740 -0.002 0.000 0.183 177 N C 1.740 177.171 175.510 -0.132 0.000 1.016 177 N CA 0.947 53.846 53.050 -0.252 0.000 0.866 177 N CB -0.389 38.079 38.487 -0.031 0.000 0.980 177 N HN 0.223 nan 8.380 nan 0.000 0.430 178 L N 0.879 122.047 121.223 -0.093 0.000 2.046 178 L HA -0.010 4.328 4.340 -0.002 0.000 0.208 178 L C 2.017 178.845 176.870 -0.070 0.000 1.077 178 L CA 1.500 56.260 54.840 -0.133 0.000 0.747 178 L CB -0.820 41.154 42.059 -0.140 0.000 0.896 178 L HN 0.121 nan 8.230 nan 0.000 0.432 179 A N -0.423 122.403 122.820 0.011 0.000 1.902 179 A HA -0.218 4.101 4.320 -0.002 0.000 0.217 179 A C 2.424 180.027 177.584 0.032 0.000 1.181 179 A CA 1.786 53.882 52.037 0.100 0.000 0.623 179 A CB -0.560 18.454 19.000 0.023 0.000 0.818 179 A HN 0.496 nan 8.150 nan 0.000 0.443 180 R N -0.429 119.999 120.500 -0.120 0.000 2.081 180 R HA -0.133 4.206 4.340 -0.002 0.000 0.235 180 R C 1.659 177.926 176.300 -0.054 0.000 1.131 180 R CA 1.509 57.497 56.100 -0.186 0.000 0.960 180 R CB -0.371 29.567 30.300 -0.604 0.000 0.856 180 R HN 0.469 nan 8.270 nan 0.000 0.436 181 D N -0.059 120.336 120.400 -0.008 0.000 2.117 181 D HA -0.152 4.487 4.640 -0.002 0.000 0.197 181 D C 1.653 177.894 176.300 -0.097 0.000 0.987 181 D CA 1.228 55.242 54.000 0.024 0.000 0.829 181 D CB -0.182 40.582 40.800 -0.060 0.000 0.961 181 D HN 0.074 nan 8.370 nan 0.000 0.460 182 F N 1.195 121.147 119.950 0.004 0.000 2.171 182 F HA -0.104 4.422 4.527 -0.002 0.000 0.300 182 F C 2.715 178.440 175.800 -0.125 0.000 1.090 182 F CA 0.736 58.712 58.000 -0.039 0.000 1.293 182 F CB -0.641 38.371 39.000 0.020 0.000 1.013 182 F HN -0.129 nan 8.300 nan 0.000 0.486 183 S N -0.225 115.537 115.700 0.103 0.000 2.368 183 S HA -0.142 4.327 4.470 -0.002 0.000 0.224 183 S C 1.796 176.462 174.600 0.109 0.000 1.029 183 S CA 1.044 59.320 58.200 0.126 0.000 0.988 183 S CB -0.346 62.949 63.200 0.158 0.000 0.838 183 S HN 0.348 nan 8.310 nan 0.000 0.462 184 N N 0.705 119.344 118.700 -0.101 0.000 2.459 184 N HA 0.110 4.849 4.740 -0.002 0.000 0.181 184 N C 0.396 175.590 175.510 -0.526 0.000 1.046 184 N CA 0.237 53.042 53.050 -0.409 0.000 0.904 184 N CB -0.349 37.486 38.487 -1.087 0.000 0.964 184 N HN 0.333 nan 8.380 nan 0.000 0.444 185 M N 1.868 121.290 119.600 -0.297 0.000 2.260 185 M HA 0.067 4.546 4.480 -0.002 0.000 0.348 185 M C -2.267 173.962 176.300 -0.120 0.000 1.342 185 M CA -1.261 54.017 55.300 -0.038 0.000 1.040 185 M CB 0.549 33.193 32.600 0.074 0.000 1.810 185 M HN -0.139 nan 8.290 nan 0.000 0.453 186 P HA 0.098 nan 4.420 nan 0.000 0.268 186 P C -2.217 174.988 177.300 -0.159 0.000 1.205 186 P CA -0.965 62.010 63.100 -0.209 0.000 0.771 186 P CB 0.026 31.536 31.700 -0.316 0.000 0.858 187 P HA -0.164 nan 4.420 nan 0.000 0.222 187 P C 0.750 177.944 177.300 -0.178 0.000 1.147 187 P CA 1.407 64.420 63.100 -0.145 0.000 0.790 187 P CB -0.160 31.451 31.700 -0.149 0.000 0.780 188 N N -0.074 118.514 118.700 -0.187 0.000 2.494 188 N HA -0.034 4.705 4.740 -0.002 0.000 0.182 188 N C 1.301 176.733 175.510 -0.131 0.000 1.076 188 N CA 0.611 53.567 53.050 -0.157 0.000 0.908 188 N CB -0.915 37.493 38.487 -0.132 0.000 0.967 188 N HN 0.088 nan 8.380 nan 0.000 0.449 189 V N 0.220 120.072 119.914 -0.104 0.000 2.627 189 V HA 0.162 4.281 4.120 -0.002 0.000 0.239 189 V C 0.823 176.897 176.094 -0.034 0.000 1.077 189 V CA 0.097 62.377 62.300 -0.035 0.000 1.103 189 V CB -0.151 31.703 31.823 0.052 0.000 0.802 189 V HN 0.145 nan 8.190 nan 0.000 0.482 190 L N 2.842 124.044 121.223 -0.035 0.000 2.328 190 L HA 0.383 4.721 4.340 -0.002 0.000 0.280 190 L C 0.489 177.312 176.870 -0.080 0.000 1.111 190 L CA 0.353 55.184 54.840 -0.015 0.000 0.909 190 L CB 0.154 42.211 42.059 -0.003 0.000 1.277 190 L HN 0.469 nan 8.230 nan 0.000 0.433 191 T N 1.274 115.769 114.554 -0.098 0.000 2.912 191 T HA 0.494 4.843 4.350 -0.002 0.000 0.280 191 T C -1.832 172.878 174.700 0.016 0.000 0.989 191 T CA -1.868 60.153 62.100 -0.131 0.000 0.995 191 T CB 1.225 69.871 68.868 -0.371 0.000 1.077 191 T HN 0.228 nan 8.240 nan 0.000 0.531 192 P HA -0.167 nan 4.420 nan 0.000 0.216 192 P C 1.722 179.086 177.300 0.107 0.000 1.153 192 P CA 1.197 64.367 63.100 0.117 0.000 0.858 192 P CB 0.053 31.798 31.700 0.074 0.000 0.789 193 Q N -0.455 119.383 119.800 0.064 0.000 2.020 193 Q HA -0.158 4.180 4.340 -0.002 0.000 0.202 193 Q C 2.012 178.049 176.000 0.062 0.000 0.982 193 Q CA 2.777 58.611 55.803 0.052 0.000 0.838 193 Q CB -0.677 28.092 28.738 0.051 0.000 0.899 193 Q HN 0.284 nan 8.270 nan 0.000 0.423 194 T N -1.294 113.302 114.554 0.070 0.000 2.867 194 T HA -0.134 4.214 4.350 -0.002 0.000 0.268 194 T C 1.611 176.420 174.700 0.181 0.000 1.057 194 T CA 0.883 63.042 62.100 0.098 0.000 1.136 194 T CB -0.500 68.412 68.868 0.073 0.000 0.874 194 T HN 0.304 nan 8.240 nan 0.000 0.466 195 F N 3.010 122.957 119.950 -0.005 0.000 2.102 195 F HA 0.225 4.750 4.527 -0.003 0.000 0.298 195 F C 2.626 178.380 175.800 -0.077 0.000 1.105 195 F CA 0.381 58.349 58.000 -0.052 0.000 1.239 195 F CB -1.175 37.764 39.000 -0.101 0.000 0.991 195 F HN 0.285 nan 8.300 nan 0.000 0.474 196 A N 0.088 122.837 122.820 -0.119 0.000 1.877 196 A HA -0.211 4.107 4.320 -0.002 0.000 0.216 196 A C 2.164 179.695 177.584 -0.088 0.000 1.186 196 A CA 1.850 53.772 52.037 -0.192 0.000 0.620 196 A CB -0.960 17.984 19.000 -0.094 0.000 0.822 196 A HN 0.528 nan 8.150 nan 0.000 0.443 197 E N -0.309 119.889 120.200 -0.003 0.000 2.110 197 E HA -0.199 4.150 4.350 -0.002 0.000 0.193 197 E C 1.480 178.118 176.600 0.064 0.000 0.988 197 E CA 1.232 57.653 56.400 0.035 0.000 0.804 197 E CB -0.195 29.536 29.700 0.052 0.000 0.745 197 E HN 0.536 nan 8.360 nan 0.000 0.458 198 D N 0.395 120.857 120.400 0.104 0.000 2.144 198 D HA -0.104 4.535 4.640 -0.002 0.000 0.200 198 D C 1.867 178.270 176.300 0.172 0.000 0.978 198 D CA 0.771 54.888 54.000 0.196 0.000 0.833 198 D CB -0.074 40.979 40.800 0.422 0.000 0.961 198 D HN 0.176 nan 8.370 nan 0.000 0.470 199 I N 0.054 120.635 120.570 0.019 0.000 2.252 199 I HA -0.210 3.959 4.170 -0.002 0.000 0.245 199 I C 2.320 178.535 176.117 0.163 0.000 1.102 199 I CA 0.480 61.795 61.300 0.024 0.000 1.385 199 I CB -0.128 37.761 38.000 -0.186 0.000 1.064 199 I HN -0.107 nan 8.210 nan 0.000 0.414 200 V N 1.309 121.281 119.914 0.098 0.000 2.255 200 V HA -0.298 3.821 4.120 -0.002 0.000 0.247 200 V C 2.174 178.339 176.094 0.118 0.000 1.051 200 V CA 2.073 64.442 62.300 0.114 0.000 1.018 200 V CB -0.822 31.038 31.823 0.062 0.000 0.641 200 V HN 0.462 nan 8.190 nan 0.000 0.445 201 N N -0.589 118.167 118.700 0.094 0.000 2.223 201 N HA -0.179 4.560 4.740 -0.002 0.000 0.185 201 N C 1.809 177.350 175.510 0.052 0.000 1.016 201 N CA 1.698 54.791 53.050 0.071 0.000 0.863 201 N CB -0.487 38.041 38.487 0.068 0.000 0.983 201 N HN 0.729 nan 8.380 nan 0.000 0.429 202 H N -0.470 118.567 119.070 -0.055 0.000 2.357 202 H HA 0.021 4.576 4.556 -0.002 0.000 0.301 202 H C 0.810 175.983 175.328 -0.260 0.000 1.082 202 H CA 1.505 57.428 56.048 -0.208 0.000 1.342 202 H CB -0.163 29.390 29.762 -0.348 0.000 1.389 202 H HN 0.064 nan 8.280 nan 0.000 0.511 203 F N 0.447 120.407 119.950 0.016 0.000 2.692 203 F HA 0.228 4.754 4.527 -0.003 0.000 0.303 203 F C 2.075 177.855 175.800 -0.033 0.000 1.114 203 F CA 0.028 58.005 58.000 -0.039 0.000 1.361 203 F CB -0.054 38.973 39.000 0.044 0.000 1.063 203 F HN 0.109 nan 8.300 nan 0.000 0.550 204 K N 0.567 121.024 120.400 0.095 0.000 2.032 204 K HA -0.156 4.162 4.320 -0.002 0.000 0.209 204 K C 0.978 177.607 176.600 0.048 0.000 1.048 204 K CA 1.490 57.817 56.287 0.068 0.000 0.927 204 K CB 0.005 32.527 32.500 0.036 0.000 0.712 204 K HN 0.110 nan 8.250 nan 0.000 0.441 205 N N 0.929 119.641 118.700 0.019 0.000 2.279 205 N HA 0.005 4.744 4.740 -0.002 0.000 0.226 205 N C -0.419 175.106 175.510 0.024 0.000 1.126 205 N CA 0.255 53.313 53.050 0.013 0.000 0.846 205 N CB 0.981 39.463 38.487 -0.009 0.000 1.050 205 N HN 0.352 nan 8.380 nan 0.000 0.502 206 T N -3.541 111.050 114.554 0.062 0.000 2.919 206 T HA 0.323 4.671 4.350 -0.002 0.000 0.282 206 T C 1.079 175.832 174.700 0.088 0.000 1.020 206 T CA -0.643 61.509 62.100 0.086 0.000 0.994 206 T CB 2.159 71.125 68.868 0.164 0.000 1.180 206 T HN -0.198 nan 8.240 nan 0.000 0.566 207 K N -0.378 120.082 120.400 0.101 0.000 2.439 207 K HA 0.159 4.477 4.320 -0.002 0.000 0.197 207 K C 0.112 176.769 176.600 0.095 0.000 1.041 207 K CA 0.158 56.504 56.287 0.100 0.000 0.970 207 K CB -0.149 32.440 32.500 0.148 0.000 0.773 207 K HN 0.451 nan 8.250 nan 0.000 0.479 208 V N 3.505 123.460 119.914 0.069 0.000 2.432 208 V HA 0.080 4.198 4.120 -0.002 0.000 0.271 208 V C -0.000 176.052 176.094 -0.069 0.000 1.046 208 V CA -0.348 61.905 62.300 -0.078 0.000 0.945 208 V CB 1.150 32.679 31.823 -0.490 0.000 0.992 208 V HN 0.087 nan 8.190 nan 0.000 0.471 209 K N 4.008 124.369 120.400 -0.065 0.000 2.143 209 K HA 0.633 4.952 4.320 -0.002 0.000 0.272 209 K C -0.808 175.763 176.600 -0.048 0.000 1.001 209 K CA -0.476 55.795 56.287 -0.026 0.000 0.915 209 K CB 2.153 34.649 32.500 -0.006 0.000 1.047 209 K HN 0.410 nan 8.250 nan 0.000 0.458 210 V N 1.949 121.865 119.914 0.003 0.000 2.531 210 V HA 0.173 4.292 4.120 -0.002 0.000 0.301 210 V C -0.758 175.350 176.094 0.023 0.000 1.034 210 V CA -0.926 61.380 62.300 0.009 0.000 0.865 210 V CB 1.887 33.748 31.823 0.063 0.000 0.995 210 V HN 0.726 nan 8.190 nan 0.000 0.424 211 D N 3.231 123.643 120.400 0.020 0.000 2.375 211 D HA 0.627 5.266 4.640 -0.002 0.000 0.247 211 D C -1.078 175.223 176.300 0.001 0.000 1.061 211 D CA -0.241 53.776 54.000 0.029 0.000 0.834 211 D CB 2.096 42.936 40.800 0.066 0.000 1.247 211 D HN 0.301 nan 8.370 nan 0.000 0.489 212 V N 4.301 124.210 119.914 -0.009 0.000 2.417 212 V HA 0.352 4.470 4.120 -0.002 0.000 0.291 212 V C -0.056 176.010 176.094 -0.047 0.000 1.024 212 V CA -0.841 61.436 62.300 -0.038 0.000 0.861 212 V CB 1.534 33.339 31.823 -0.030 0.000 0.985 212 V HN 0.492 nan 8.190 nan 0.000 0.436 213 K N 4.086 124.428 120.400 -0.097 0.000 2.292 213 K HA 0.325 4.643 4.320 -0.002 0.000 0.270 213 K C -0.176 176.364 176.600 -0.100 0.000 1.062 213 K CA -0.620 55.592 56.287 -0.125 0.000 0.916 213 K CB 0.556 32.898 32.500 -0.263 0.000 1.166 213 K HN 0.903 nan 8.250 nan 0.000 0.458 214 D N 2.076 122.452 120.400 -0.040 0.000 2.398 214 D HA -0.137 4.502 4.640 -0.002 0.000 0.247 214 D C 1.018 177.347 176.300 0.048 0.000 1.227 214 D CA -0.138 53.871 54.000 0.015 0.000 0.980 214 D CB 0.288 41.111 40.800 0.037 0.000 1.106 214 D HN 0.431 nan 8.370 nan 0.000 0.493 215 Y N 0.285 120.562 120.300 -0.039 0.000 2.165 215 Y HA -0.212 4.336 4.550 -0.003 0.000 0.286 215 Y C 1.508 177.399 175.900 -0.015 0.000 1.155 215 Y CA 2.265 60.347 58.100 -0.030 0.000 1.164 215 Y CB -0.515 37.938 38.460 -0.011 0.000 0.978 215 Y HN 0.396 nan 8.280 nan 0.000 0.513 216 D N -1.252 119.108 120.400 -0.067 0.000 2.144 216 D HA -0.154 4.485 4.640 -0.002 0.000 0.199 216 D C 2.122 178.358 176.300 -0.107 0.000 0.984 216 D CA 2.114 56.035 54.000 -0.132 0.000 0.834 216 D CB -0.323 40.457 40.800 -0.032 0.000 0.955 216 D HN 0.354 nan 8.370 nan 0.000 0.465 217 T N 0.397 114.915 114.554 -0.059 0.000 2.821 217 T HA -0.036 4.312 4.350 -0.002 0.000 0.267 217 T C 2.106 176.794 174.700 -0.020 0.000 1.046 217 T CA 0.488 62.570 62.100 -0.031 0.000 1.139 217 T CB -0.237 68.615 68.868 -0.025 0.000 0.871 217 T HN 0.111 nan 8.240 nan 0.000 0.454 218 L N 1.514 122.689 121.223 -0.080 0.000 1.989 218 L HA -0.103 4.236 4.340 -0.002 0.000 0.211 218 L C 2.891 179.809 176.870 0.080 0.000 1.071 218 L CA 1.303 56.125 54.840 -0.031 0.000 0.749 218 L CB -0.965 41.020 42.059 -0.123 0.000 0.890 218 L HN 0.257 nan 8.230 nan 0.000 0.431 219 V N -3.121 116.736 119.914 -0.095 0.000 2.667 219 V HA -0.135 3.984 4.120 -0.002 0.000 0.252 219 V C 2.472 178.552 176.094 -0.024 0.000 1.065 219 V CA 1.688 63.933 62.300 -0.091 0.000 1.083 219 V CB -0.533 31.141 31.823 -0.248 0.000 0.692 219 V HN 0.537 nan 8.190 nan 0.000 0.468 220 S N 0.042 115.734 115.700 -0.014 0.000 2.446 220 S HA 0.003 4.472 4.470 -0.002 0.000 0.225 220 S C 1.729 176.360 174.600 0.052 0.000 1.016 220 S CA 0.999 59.206 58.200 0.012 0.000 0.943 220 S CB -0.422 62.781 63.200 0.004 0.000 0.786 220 S HN 0.732 nan 8.310 nan 0.000 0.508 221 E N 0.889 121.155 120.200 0.110 0.000 2.489 221 E HA 0.266 4.614 4.350 -0.002 0.000 0.193 221 E C 0.881 177.533 176.600 0.086 0.000 1.057 221 E CA 0.182 56.673 56.400 0.151 0.000 0.866 221 E CB 0.065 29.938 29.700 0.289 0.000 0.916 221 E HN 0.720 nan 8.360 nan 0.000 0.500 222 G N 1.418 110.268 108.800 0.084 0.000 2.142 222 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.225 222 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.225 222 G C -0.055 174.808 174.900 -0.063 0.000 1.015 222 G CA -0.465 44.634 45.100 -0.002 0.000 0.716 222 G HN 0.222 nan 8.290 nan 0.000 0.508 223 F N 2.103 122.048 119.950 -0.009 0.000 2.651 223 F HA 0.397 4.923 4.527 -0.003 0.000 0.369 223 F C 2.021 177.807 175.800 -0.025 0.000 1.187 223 F CA 0.585 58.577 58.000 -0.014 0.000 1.335 223 F CB 0.196 39.176 39.000 -0.033 0.000 1.707 223 F HN 0.159 nan 8.300 nan 0.000 0.637 224 G N 0.703 109.545 108.800 0.069 0.000 2.440 224 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.218 224 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.218 224 G C 1.650 176.531 174.900 -0.031 0.000 1.154 224 G CA 0.572 45.699 45.100 0.045 0.000 0.767 224 G HN 0.485 nan 8.290 nan 0.000 0.552 225 L N -0.498 120.721 121.223 -0.007 0.000 2.072 225 L HA 0.060 4.399 4.340 -0.002 0.000 0.205 225 L C 2.656 179.491 176.870 -0.058 0.000 1.079 225 L CA 0.340 55.147 54.840 -0.055 0.000 0.752 225 L CB -0.455 41.607 42.059 0.004 0.000 0.906 225 L HN 0.211 nan 8.230 nan 0.000 0.436 226 L N 0.095 121.342 121.223 0.039 0.000 2.083 226 L HA -0.229 4.110 4.340 -0.002 0.000 0.209 226 L C 2.580 179.472 176.870 0.037 0.000 1.083 226 L CA 1.709 56.582 54.840 0.054 0.000 0.752 226 L CB -0.737 41.389 42.059 0.111 0.000 0.899 226 L HN 0.295 nan 8.230 nan 0.000 0.433 227 Q N -0.660 119.169 119.800 0.048 0.000 2.050 227 Q HA -0.224 4.115 4.340 -0.002 0.000 0.202 227 Q C 2.120 178.096 176.000 -0.041 0.000 0.980 227 Q CA 1.937 57.790 55.803 0.084 0.000 0.840 227 Q CB -0.214 28.558 28.738 0.057 0.000 0.898 227 Q HN 0.622 nan 8.270 nan 0.000 0.424 228 A N 0.140 122.791 122.820 -0.282 0.000 1.908 228 A HA -0.149 4.170 4.320 -0.002 0.000 0.218 228 A C 2.209 179.632 177.584 -0.269 0.000 1.181 228 A CA 1.710 53.399 52.037 -0.579 0.000 0.627 228 A CB -0.748 17.379 19.000 -1.455 0.000 0.818 228 A HN 0.322 nan 8.150 nan 0.000 0.445 229 V N -0.647 119.169 119.914 -0.163 0.000 2.358 229 V HA -0.093 4.026 4.120 -0.002 0.000 0.246 229 V C 2.542 178.617 176.094 -0.032 0.000 1.047 229 V CA 1.917 64.176 62.300 -0.068 0.000 1.035 229 V CB -0.957 30.843 31.823 -0.038 0.000 0.658 229 V HN 0.623 nan 8.190 nan 0.000 0.452 230 G N 0.261 109.046 108.800 -0.024 0.000 2.986 230 G HA2 -0.050 3.909 3.960 -0.002 0.000 0.213 230 G HA3 -0.050 3.909 3.960 -0.002 0.000 0.213 230 G C 1.385 176.243 174.900 -0.069 0.000 1.156 230 G CA 0.405 45.487 45.100 -0.029 0.000 0.763 230 G HN 0.639 nan 8.290 nan 0.000 0.547 231 K N 0.155 120.536 120.400 -0.031 0.000 2.283 231 K HA 0.100 4.419 4.320 -0.002 0.000 0.202 231 K C 2.110 178.688 176.600 -0.036 0.000 1.048 231 K CA 1.059 57.329 56.287 -0.029 0.000 0.948 231 K CB -0.194 32.357 32.500 0.085 0.000 0.742 231 K HN 0.066 nan 8.250 nan 0.000 0.458 232 G N 0.890 109.681 108.800 -0.016 0.000 2.744 232 G HA2 -0.097 3.862 3.960 -0.002 0.000 0.211 232 G HA3 -0.097 3.862 3.960 -0.002 0.000 0.211 232 G C 0.238 175.111 174.900 -0.045 0.000 1.143 232 G CA -0.030 45.066 45.100 -0.007 0.000 0.788 232 G HN 0.342 nan 8.290 nan 0.000 0.534 233 S N -0.938 114.718 115.700 -0.073 0.000 2.651 233 S HA 0.362 4.830 4.470 -0.002 0.000 0.291 233 S C 1.303 175.800 174.600 -0.173 0.000 1.141 233 S CA -0.568 57.575 58.200 -0.094 0.000 1.027 233 S CB 1.848 65.024 63.200 -0.041 0.000 1.043 233 S HN 0.200 nan 8.310 nan 0.000 0.530 234 K N 1.168 121.407 120.400 -0.268 0.000 2.097 234 K HA -0.034 4.285 4.320 -0.002 0.000 0.205 234 K C 0.040 176.387 176.600 -0.421 0.000 1.050 234 K CA 1.005 57.062 56.287 -0.384 0.000 0.938 234 K CB -0.165 32.022 32.500 -0.522 0.000 0.718 234 K HN 0.687 nan 8.250 nan 0.000 0.442 235 H N 2.101 121.116 119.070 -0.092 0.000 2.872 235 H HA 0.131 4.685 4.556 -0.003 0.000 0.273 235 H C -0.285 174.961 175.328 -0.136 0.000 1.205 235 H CA -0.330 55.664 56.048 -0.090 0.000 1.342 235 H CB 0.476 30.206 29.762 -0.052 0.000 1.469 235 H HN -0.027 nan 8.280 nan 0.000 0.487 236 K N 3.882 124.196 120.400 -0.144 0.000 2.276 236 K HA 0.150 4.469 4.320 -0.002 0.000 0.259 236 K C -2.097 174.414 176.600 -0.148 0.000 1.001 236 K CA -1.713 54.367 56.287 -0.345 0.000 0.927 236 K CB 0.316 32.353 32.500 -0.771 0.000 0.969 236 K HN 0.408 nan 8.250 nan 0.000 0.490 237 P HA 0.117 nan 4.420 nan 0.000 0.271 237 P C -0.356 176.965 177.300 0.034 0.000 1.233 237 P CA -0.033 63.072 63.100 0.007 0.000 0.789 237 P CB 0.682 32.410 31.700 0.047 0.000 0.951 238 R N 0.366 120.869 120.500 0.004 0.000 2.771 238 R HA 0.583 4.922 4.340 -0.002 0.000 0.274 238 R C -0.970 175.268 176.300 -0.103 0.000 0.987 238 R CA -1.096 54.980 56.100 -0.039 0.000 0.908 238 R CB 1.532 31.820 30.300 -0.021 0.000 1.213 238 R HN 0.424 nan 8.270 nan 0.000 0.468 239 L N 1.571 122.677 121.223 -0.194 0.000 2.325 239 L HA 0.475 4.814 4.340 -0.002 0.000 0.281 239 L C -1.122 175.641 176.870 -0.178 0.000 1.004 239 L CA -0.612 54.079 54.840 -0.248 0.000 0.823 239 L CB 1.904 43.643 42.059 -0.533 0.000 1.236 239 L HN 0.307 nan 8.230 nan 0.000 0.415 240 V N 3.664 123.506 119.914 -0.120 0.000 2.370 240 V HA 0.501 4.620 4.120 -0.002 0.000 0.283 240 V C -0.015 176.057 176.094 -0.038 0.000 1.023 240 V CA -0.466 61.776 62.300 -0.098 0.000 0.857 240 V CB 1.526 33.252 31.823 -0.162 0.000 0.985 240 V HN 0.803 nan 8.190 nan 0.000 0.443 241 T N 6.633 121.187 114.554 0.001 0.000 2.771 241 T HA 0.681 5.029 4.350 -0.002 0.000 0.281 241 T C -0.267 174.424 174.700 -0.015 0.000 0.982 241 T CA -0.104 62.027 62.100 0.052 0.000 0.978 241 T CB 0.857 69.834 68.868 0.182 0.000 0.930 241 T HN 0.408 nan 8.240 nan 0.000 0.447 242 I N 3.737 124.270 120.570 -0.063 0.000 2.410 242 I HA 0.355 4.524 4.170 -0.002 0.000 0.286 242 I C 0.369 176.408 176.117 -0.131 0.000 1.009 242 I CA -0.757 60.470 61.300 -0.121 0.000 1.111 242 I CB 1.740 39.641 38.000 -0.164 0.000 1.262 242 I HN 0.633 nan 8.210 nan 0.000 0.443 243 T N 2.414 116.899 114.554 -0.114 0.000 2.797 243 T HA 0.541 4.890 4.350 -0.002 0.000 0.279 243 T C -0.999 173.688 174.700 -0.023 0.000 0.991 243 T CA -0.768 61.283 62.100 -0.083 0.000 0.979 243 T CB 1.625 70.453 68.868 -0.067 0.000 0.943 243 T HN 0.414 nan 8.240 nan 0.000 0.444 244 Y N 2.756 122.975 120.300 -0.135 0.000 2.329 244 Y HA 0.458 5.006 4.550 -0.003 0.000 0.328 244 Y C -1.124 174.733 175.900 -0.071 0.000 0.992 244 Y CA -1.288 56.744 58.100 -0.113 0.000 1.151 244 Y CB 1.455 39.841 38.460 -0.124 0.000 1.150 244 Y HN 0.703 nan 8.280 nan 0.000 0.450 245 N N 4.635 123.003 118.700 -0.553 0.000 2.801 245 N HA 0.190 4.928 4.740 -0.002 0.000 0.235 245 N C 0.678 175.763 175.510 -0.708 0.000 1.069 245 N CA 0.316 53.066 53.050 -0.499 0.000 0.946 245 N CB 1.650 39.992 38.487 -0.242 0.000 1.212 245 N HN 1.076 nan 8.380 nan 0.000 0.509 246 G N 0.870 109.118 108.800 -0.919 0.000 2.712 246 G HA2 -0.161 3.797 3.960 -0.002 0.000 0.212 246 G HA3 -0.161 3.797 3.960 -0.002 0.000 0.212 246 G C 1.259 176.013 174.900 -0.242 0.000 1.142 246 G CA 0.514 45.228 45.100 -0.644 0.000 0.789 246 G HN 0.467 nan 8.290 nan 0.000 0.535 247 K N -1.226 119.053 120.400 -0.202 0.000 2.494 247 K HA 0.377 4.696 4.320 -0.002 0.000 0.201 247 K C -0.194 176.346 176.600 -0.099 0.000 1.338 247 K CA 0.110 56.328 56.287 -0.115 0.000 0.935 247 K CB 0.732 33.183 32.500 -0.082 0.000 1.514 247 K HN 0.111 nan 8.250 nan 0.000 0.490 248 D N -0.841 119.498 120.400 -0.102 0.000 2.904 248 D HA 0.300 4.938 4.640 -0.002 0.000 0.290 248 D C -0.172 176.080 176.300 -0.081 0.000 1.180 248 D CA -0.762 53.192 54.000 -0.077 0.000 1.065 248 D CB 1.905 42.672 40.800 -0.055 0.000 1.386 248 D HN 0.032 nan 8.370 nan 0.000 0.599 249 K N -0.581 119.785 120.400 -0.056 0.000 2.485 249 K HA 0.117 4.436 4.320 -0.002 0.000 0.200 249 K C -0.236 176.347 176.600 -0.030 0.000 1.344 249 K CA 0.066 56.325 56.287 -0.046 0.000 0.948 249 K CB 0.578 33.055 32.500 -0.038 0.000 1.454 249 K HN 0.127 nan 8.250 nan 0.000 0.502 250 D N 1.778 122.162 120.400 -0.026 0.000 2.395 250 D HA 0.108 4.746 4.640 -0.002 0.000 0.226 250 D C -0.730 175.560 176.300 -0.017 0.000 1.146 250 D CA 0.287 54.276 54.000 -0.018 0.000 0.830 250 D CB 0.577 41.366 40.800 -0.018 0.000 0.958 250 D HN 0.225 nan 8.370 nan 0.000 0.501 251 E N -0.116 120.072 120.200 -0.020 0.000 2.235 251 E HA 0.632 4.981 4.350 -0.002 0.000 0.265 251 E C -0.647 175.948 176.600 -0.008 0.000 0.940 251 E CA -1.043 55.347 56.400 -0.017 0.000 0.819 251 E CB 1.776 31.462 29.700 -0.024 0.000 1.206 251 E HN 0.022 nan 8.360 nan 0.000 0.409 252 A N 4.343 127.162 122.820 -0.001 0.000 2.515 252 A HA 0.238 4.557 4.320 -0.002 0.000 0.263 252 A C -2.139 175.455 177.584 0.016 0.000 1.096 252 A CA -0.905 51.139 52.037 0.011 0.000 0.769 252 A CB -0.370 18.637 19.000 0.013 0.000 1.040 252 A HN 0.340 nan 8.150 nan 0.000 0.505 253 P HA 0.392 nan 4.420 nan 0.000 0.276 253 P C -0.582 176.744 177.300 0.044 0.000 1.261 253 P CA -0.396 62.714 63.100 0.016 0.000 0.800 253 P CB 0.760 32.452 31.700 -0.014 0.000 1.066 254 I N 0.451 121.064 120.570 0.072 0.000 2.315 254 I HA 0.327 4.496 4.170 -0.002 0.000 0.291 254 I C 0.622 176.787 176.117 0.081 0.000 1.006 254 I CA -0.725 60.650 61.300 0.125 0.000 1.265 254 I CB 1.086 39.228 38.000 0.237 0.000 1.387 254 I HN 0.305 nan 8.210 nan 0.000 0.475 255 A N 8.307 131.159 122.820 0.054 0.000 2.309 255 A HA 0.668 4.987 4.320 -0.002 0.000 0.290 255 A C -0.472 177.159 177.584 0.078 0.000 1.206 255 A CA -0.299 51.750 52.037 0.021 0.000 0.850 255 A CB 0.113 19.102 19.000 -0.019 0.000 1.118 255 A HN 0.714 nan 8.150 nan 0.000 0.523 256 L N 4.111 125.400 121.223 0.110 0.000 2.316 256 L HA 0.414 4.753 4.340 -0.002 0.000 0.280 256 L C -0.809 176.188 176.870 0.211 0.000 1.006 256 L CA -0.702 54.274 54.840 0.226 0.000 0.836 256 L CB 1.570 43.772 42.059 0.239 0.000 1.221 256 L HN 0.405 nan 8.230 nan 0.000 0.418 257 V N 1.981 122.044 119.914 0.247 0.000 2.427 257 V HA 0.728 4.846 4.120 -0.002 0.000 0.286 257 V C 0.542 176.825 176.094 0.315 0.000 1.034 257 V CA -0.431 62.004 62.300 0.226 0.000 0.893 257 V CB 1.634 33.561 31.823 0.174 0.000 0.982 257 V HN 0.830 nan 8.190 nan 0.000 0.452 258 G N 2.880 111.832 108.800 0.253 0.000 2.566 258 G HA2 0.508 4.467 3.960 -0.002 0.000 0.311 258 G HA3 0.508 4.467 3.960 -0.002 0.000 0.311 258 G C -0.872 174.154 174.900 0.209 0.000 1.322 258 G CA -0.750 44.507 45.100 0.261 0.000 0.969 258 G HN 0.645 nan 8.290 nan 0.000 0.490 259 K N 1.464 121.989 120.400 0.209 0.000 2.338 259 K HA 0.355 4.674 4.320 -0.002 0.000 0.290 259 K C 0.688 177.371 176.600 0.138 0.000 1.069 259 K CA -0.260 56.124 56.287 0.162 0.000 0.941 259 K CB 0.460 33.055 32.500 0.157 0.000 1.023 259 K HN 0.459 nan 8.250 nan 0.000 0.477 260 G N 6.220 115.098 108.800 0.131 0.000 4.486 260 G HA2 0.194 4.153 3.960 -0.002 0.000 0.306 260 G HA3 0.194 4.153 3.960 -0.002 0.000 0.306 260 G C -0.026 174.912 174.900 0.062 0.000 1.331 260 G CA -0.473 44.705 45.100 0.131 0.000 1.113 260 G HN 0.549 nan 8.290 nan 0.000 0.594 261 I N 3.123 123.712 120.570 0.032 0.000 2.389 261 I HA 0.030 4.198 4.170 -0.002 0.000 0.295 261 I C 2.000 178.099 176.117 -0.030 0.000 1.117 261 I CA 0.208 61.512 61.300 0.007 0.000 1.317 261 I CB -0.063 37.935 38.000 -0.002 0.000 1.431 261 I HN 0.274 nan 8.210 nan 0.000 0.521 262 T N 3.495 118.033 114.554 -0.027 0.000 2.833 262 T HA -0.165 4.183 4.350 -0.002 0.000 0.269 262 T C 0.372 175.097 174.700 0.042 0.000 1.054 262 T CA 1.094 63.161 62.100 -0.056 0.000 1.135 262 T CB -0.067 68.766 68.868 -0.058 0.000 0.869 262 T HN 0.438 nan 8.240 nan 0.000 0.466 263 Y N 0.314 120.566 120.300 -0.081 0.000 2.482 263 Y HA 0.477 5.027 4.550 -0.000 0.000 0.334 263 Y C -2.140 173.727 175.900 -0.054 0.000 1.091 263 Y CA -1.825 56.227 58.100 -0.079 0.000 1.027 263 Y CB 2.065 40.476 38.460 -0.082 0.000 1.306 263 Y HN -0.006 nan 8.280 nan 0.000 0.446 264 D N 2.309 122.363 120.400 -0.577 0.000 2.462 264 D HA 0.241 4.879 4.640 -0.002 0.000 0.245 264 D C 0.239 176.293 176.300 -0.409 0.000 1.122 264 D CA 0.030 53.827 54.000 -0.338 0.000 0.864 264 D CB 1.376 42.033 40.800 -0.239 0.000 1.098 264 D HN 0.492 nan 8.370 nan 0.000 0.541 265 S N 2.107 117.736 115.700 -0.118 0.000 2.501 265 S HA 0.273 4.741 4.470 -0.002 0.000 0.220 265 S C 1.677 176.244 174.600 -0.056 0.000 0.997 265 S CA 0.581 58.768 58.200 -0.021 0.000 0.919 265 S CB 0.256 63.514 63.200 0.097 0.000 0.778 265 S HN 0.796 nan 8.310 nan 0.000 0.523 266 G N 0.475 109.236 108.800 -0.066 0.000 2.213 266 G HA2 0.187 4.146 3.960 -0.002 0.000 0.226 266 G HA3 0.187 4.146 3.960 -0.002 0.000 0.226 266 G C 1.163 176.044 174.900 -0.033 0.000 0.992 266 G CA 0.246 45.313 45.100 -0.054 0.000 0.632 266 G HN 1.765 nan 8.290 nan 0.000 0.511 267 G N -0.650 108.128 108.800 -0.037 0.000 2.539 267 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.256 267 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.256 267 G C 0.536 175.396 174.900 -0.066 0.000 1.233 267 G CA 0.632 45.711 45.100 -0.036 0.000 0.936 267 G HN 1.033 nan 8.290 nan 0.000 0.571 268 Y N 1.315 121.615 120.300 0.000 0.000 2.403 268 Y HA 0.113 4.661 4.550 -0.004 0.000 0.291 268 Y C 2.714 178.604 175.900 -0.016 0.000 1.143 268 Y CA 1.746 59.844 58.100 -0.002 0.000 1.257 268 Y CB 0.061 38.524 38.460 0.005 0.000 0.984 268 Y HN 0.276 nan 8.280 nan 0.000 0.550 269 S N 1.164 116.923 115.700 0.098 0.000 4.183 269 S HA 0.131 4.600 4.470 -0.002 0.000 0.195 269 S C 0.204 174.799 174.600 -0.010 0.000 1.421 269 S CA -0.349 57.864 58.200 0.021 0.000 0.920 269 S CB -1.134 62.047 63.200 -0.031 0.000 1.525 269 S HN 0.231 nan 8.310 nan 0.000 0.447 270 I N 2.175 122.741 120.570 -0.007 0.000 2.752 270 I HA 0.035 4.203 4.170 -0.002 0.000 0.287 270 I C 0.429 176.531 176.117 -0.026 0.000 1.188 270 I CA -0.104 61.179 61.300 -0.028 0.000 1.427 270 I CB 0.503 38.482 38.000 -0.034 0.000 1.365 270 I HN 0.278 nan 8.210 nan 0.000 0.585 271 K N 4.497 124.878 120.400 -0.031 0.000 2.138 271 K HA 0.213 4.532 4.320 -0.002 0.000 0.251 271 K C 0.235 176.824 176.600 -0.018 0.000 1.015 271 K CA -0.347 55.922 56.287 -0.029 0.000 0.917 271 K CB 0.658 33.133 32.500 -0.043 0.000 1.021 271 K HN 0.716 nan 8.250 nan 0.000 0.485 272 T N -1.354 113.192 114.554 -0.014 0.000 2.726 272 T HA 0.097 4.446 4.350 -0.002 0.000 0.294 272 T C 1.103 175.800 174.700 -0.005 0.000 1.013 272 T CA -0.407 61.688 62.100 -0.008 0.000 0.996 272 T CB 0.659 69.524 68.868 -0.006 0.000 1.016 272 T HN 0.452 nan 8.240 nan 0.000 0.529 273 K N 0.568 120.967 120.400 -0.001 0.000 2.001 273 K HA -0.146 4.173 4.320 -0.002 0.000 0.214 273 K C 2.230 178.832 176.600 0.003 0.000 1.050 273 K CA 1.845 58.133 56.287 0.002 0.000 0.934 273 K CB -0.312 32.189 32.500 0.002 0.000 0.718 273 K HN 0.510 nan 8.250 nan 0.000 0.443 274 N N 0.117 118.818 118.700 0.002 0.000 2.381 274 N HA -0.085 4.654 4.740 -0.002 0.000 0.182 274 N C 1.737 177.246 175.510 -0.001 0.000 1.025 274 N CA 1.098 54.150 53.050 0.003 0.000 0.888 274 N CB -0.402 38.088 38.487 0.004 0.000 0.965 274 N HN 0.328 nan 8.380 nan 0.000 0.438 275 G N 0.470 109.265 108.800 -0.007 0.000 2.422 275 G HA2 -0.147 3.812 3.960 -0.002 0.000 0.218 275 G HA3 -0.147 3.812 3.960 -0.002 0.000 0.218 275 G C 1.481 176.360 174.900 -0.036 0.000 1.140 275 G CA 0.210 45.298 45.100 -0.019 0.000 0.775 275 G HN 0.220 nan 8.290 nan 0.000 0.545 276 M N 0.748 120.332 119.600 -0.026 0.000 2.447 276 M HA 0.235 4.714 4.480 -0.002 0.000 0.264 276 M C 1.642 177.930 176.300 -0.020 0.000 1.095 276 M CA -0.052 55.227 55.300 -0.036 0.000 1.125 276 M CB 0.019 32.640 32.600 0.035 0.000 1.389 276 M HN 0.213 nan 8.290 nan 0.000 0.459 277 A N 1.459 124.279 122.820 -0.001 0.000 2.565 277 A HA 0.139 4.457 4.320 -0.002 0.000 0.237 277 A C 1.231 178.809 177.584 -0.010 0.000 1.053 277 A CA 0.936 52.977 52.037 0.006 0.000 0.755 277 A CB -0.460 18.549 19.000 0.015 0.000 0.980 277 A HN 0.776 nan 8.150 nan 0.000 0.506 278 T N -0.034 114.499 114.554 -0.034 0.000 4.331 278 T HA -0.189 4.160 4.350 -0.002 0.000 0.323 278 T C 0.534 175.155 174.700 -0.131 0.000 0.836 278 T CA 1.553 63.607 62.100 -0.076 0.000 1.985 278 T CB -2.100 66.889 68.868 0.202 0.000 1.919 278 T HN 0.719 nan 8.240 nan 0.000 0.905 279 M N 0.548 120.028 119.600 -0.200 0.000 2.561 279 M HA 0.160 4.639 4.480 -0.002 0.000 0.238 279 M C 2.103 178.187 176.300 -0.359 0.000 1.131 279 M CA 1.239 56.336 55.300 -0.338 0.000 1.046 279 M CB -0.419 31.811 32.600 -0.617 0.000 1.532 279 M HN 0.836 nan 8.290 nan 0.000 0.497 280 K N -0.899 119.328 120.400 -0.289 0.000 2.365 280 K HA -0.063 4.256 4.320 -0.002 0.000 0.199 280 K C 0.797 177.238 176.600 -0.264 0.000 1.045 280 K CA 1.046 57.184 56.287 -0.248 0.000 0.962 280 K CB -0.333 31.960 32.500 -0.346 0.000 0.759 280 K HN 0.075 nan 8.250 nan 0.000 0.469 281 F N 1.788 121.691 119.950 -0.078 0.000 2.731 281 F HA 0.112 4.637 4.527 -0.004 0.000 0.304 281 F C 0.883 176.639 175.800 -0.073 0.000 1.133 281 F CA -0.334 57.620 58.000 -0.077 0.000 1.380 281 F CB -0.199 38.762 39.000 -0.064 0.000 1.079 281 F HN 0.068 nan 8.300 nan 0.000 0.550 282 D N 0.281 120.702 120.400 0.034 0.000 2.349 282 D HA -0.043 4.596 4.640 -0.002 0.000 0.224 282 D C 1.528 177.836 176.300 0.012 0.000 1.029 282 D CA 0.652 54.655 54.000 0.004 0.000 0.879 282 D CB 0.039 40.795 40.800 -0.074 0.000 0.906 282 D HN 0.216 nan 8.370 nan 0.000 0.528 283 M N -2.716 116.884 119.600 -0.001 0.000 2.412 283 M HA 0.320 4.799 4.480 -0.002 0.000 0.315 283 M C 1.285 177.590 176.300 0.007 0.000 1.092 283 M CA -0.349 54.934 55.300 -0.028 0.000 0.974 283 M CB -0.586 31.908 32.600 -0.177 0.000 1.437 283 M HN -0.190 nan 8.290 nan 0.000 0.524 284 C N 1.538 120.873 119.300 0.058 0.000 2.403 284 C HA -0.061 4.398 4.460 -0.002 0.000 0.277 284 C C 2.855 177.894 174.990 0.081 0.000 1.248 284 C CA 1.814 60.872 59.018 0.066 0.000 1.762 284 C CB -1.541 26.233 27.740 0.057 0.000 2.014 284 C HN 0.849 nan 8.230 nan 0.000 0.486 285 G N 0.249 109.121 108.800 0.121 0.000 2.446 285 G HA2 -0.113 3.845 3.960 -0.002 0.000 0.217 285 G HA3 -0.113 3.845 3.960 -0.002 0.000 0.217 285 G C 1.879 176.874 174.900 0.158 0.000 1.168 285 G CA 1.160 46.369 45.100 0.182 0.000 0.771 285 G HN 0.633 nan 8.290 nan 0.000 0.551 286 A N 1.088 124.003 122.820 0.159 0.000 1.898 286 A HA 0.308 4.627 4.320 -0.002 0.000 0.216 286 A C 2.834 180.528 177.584 0.183 0.000 1.181 286 A CA 2.226 54.379 52.037 0.192 0.000 0.620 286 A CB -0.817 18.361 19.000 0.297 0.000 0.819 286 A HN 0.824 nan 8.150 nan 0.000 0.442 287 A N 0.412 123.331 122.820 0.165 0.000 1.908 287 A HA -0.212 4.107 4.320 -0.002 0.000 0.218 287 A C 1.861 179.505 177.584 0.099 0.000 1.181 287 A CA 1.970 54.111 52.037 0.173 0.000 0.627 287 A CB -0.650 18.441 19.000 0.152 0.000 0.818 287 A HN 0.539 nan 8.150 nan 0.000 0.445 288 N N -0.084 118.627 118.700 0.018 0.000 2.331 288 N HA -0.070 4.668 4.740 -0.002 0.000 0.180 288 N C 1.538 176.940 175.510 -0.180 0.000 1.019 288 N CA 1.278 54.272 53.050 -0.093 0.000 0.881 288 N CB -0.486 37.912 38.487 -0.149 0.000 0.972 288 N HN 0.262 nan 8.380 nan 0.000 0.435 289 V N 0.394 120.222 119.914 -0.143 0.000 2.307 289 V HA -0.155 3.964 4.120 -0.002 0.000 0.245 289 V C 2.305 178.381 176.094 -0.029 0.000 1.045 289 V CA 1.094 63.319 62.300 -0.124 0.000 1.024 289 V CB -0.466 31.359 31.823 0.004 0.000 0.651 289 V HN 0.068 nan 8.190 nan 0.000 0.449 290 V N 0.981 120.917 119.914 0.037 0.000 2.332 290 V HA -0.223 3.896 4.120 -0.002 0.000 0.248 290 V C 2.636 178.813 176.094 0.139 0.000 1.055 290 V CA 2.261 64.635 62.300 0.123 0.000 1.038 290 V CB -1.478 30.416 31.823 0.118 0.000 0.651 290 V HN 0.618 nan 8.190 nan 0.000 0.450 291 G N -0.175 108.665 108.800 0.066 0.000 2.418 291 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.217 291 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.217 291 G C 1.582 176.479 174.900 -0.006 0.000 1.158 291 G CA 1.095 46.211 45.100 0.027 0.000 0.771 291 G HN 0.494 nan 8.290 nan 0.000 0.545 292 I N 0.508 121.042 120.570 -0.060 0.000 2.179 292 I HA -0.147 4.022 4.170 -0.002 0.000 0.242 292 I C 2.645 178.733 176.117 -0.048 0.000 1.088 292 I CA 0.904 62.158 61.300 -0.076 0.000 1.357 292 I CB -0.179 37.739 38.000 -0.138 0.000 1.051 292 I HN 0.146 nan 8.210 nan 0.000 0.409 293 I N 0.395 120.946 120.570 -0.031 0.000 2.315 293 I HA -0.263 3.906 4.170 -0.002 0.000 0.248 293 I C 2.579 178.662 176.117 -0.057 0.000 1.117 293 I CA 1.201 62.449 61.300 -0.085 0.000 1.404 293 I CB -0.320 37.617 38.000 -0.104 0.000 1.071 293 I HN 0.227 nan 8.210 nan 0.000 0.419 294 E N 1.680 121.968 120.200 0.147 0.000 2.085 294 E HA -0.235 4.113 4.350 -0.002 0.000 0.194 294 E C 2.113 178.745 176.600 0.053 0.000 0.994 294 E CA 1.884 58.422 56.400 0.230 0.000 0.801 294 E CB -0.163 29.681 29.700 0.240 0.000 0.743 294 E HN 0.422 nan 8.360 nan 0.000 0.453 295 A N 0.756 123.576 122.820 -0.001 0.000 1.873 295 A HA 0.035 4.353 4.320 -0.002 0.000 0.215 295 A C 2.473 180.009 177.584 -0.081 0.000 1.186 295 A CA 1.976 53.994 52.037 -0.032 0.000 0.616 295 A CB -1.076 17.906 19.000 -0.030 0.000 0.823 295 A HN 0.412 nan 8.150 nan 0.000 0.442 296 A N 0.374 123.111 122.820 -0.139 0.000 1.933 296 A HA -0.112 4.206 4.320 -0.002 0.000 0.218 296 A C 2.525 179.878 177.584 -0.385 0.000 1.175 296 A CA 2.466 54.376 52.037 -0.212 0.000 0.628 296 A CB -0.918 17.947 19.000 -0.224 0.000 0.814 296 A HN 0.961 nan 8.150 nan 0.000 0.444 297 S N -0.431 114.938 115.700 -0.552 0.000 2.371 297 S HA -0.103 4.366 4.470 -0.002 0.000 0.224 297 S C 1.991 176.514 174.600 -0.129 0.000 1.029 297 S CA 1.017 58.895 58.200 -0.536 0.000 0.978 297 S CB -0.405 62.536 63.200 -0.432 0.000 0.833 297 S HN 0.585 nan 8.310 nan 0.000 0.466 298 R N 0.649 121.103 120.500 -0.076 0.000 2.148 298 R HA 0.251 4.589 4.340 -0.002 0.000 0.223 298 R C 1.905 178.189 176.300 -0.026 0.000 1.088 298 R CA 1.008 57.093 56.100 -0.026 0.000 0.985 298 R CB -0.408 29.886 30.300 -0.011 0.000 0.880 298 R HN 0.426 nan 8.270 nan 0.000 0.451 299 L N 0.450 121.651 121.223 -0.037 0.000 2.554 299 L HA 0.023 4.362 4.340 -0.002 0.000 0.226 299 L C 0.212 177.083 176.870 0.002 0.000 1.137 299 L CA 0.251 55.077 54.840 -0.023 0.000 0.863 299 L CB -0.134 41.910 42.059 -0.026 0.000 0.985 299 L HN 0.230 nan 8.230 nan 0.000 0.451 300 Q N 0.805 120.623 119.800 0.030 0.000 2.451 300 Q HA -0.186 4.153 4.340 -0.002 0.000 0.305 300 Q C -0.461 175.612 176.000 0.122 0.000 1.345 300 Q CA 0.250 56.119 55.803 0.110 0.000 0.854 300 Q CB -1.607 27.171 28.738 0.066 0.000 1.162 300 Q HN 0.462 nan 8.270 nan 0.000 0.440 301 L N 1.582 122.891 121.223 0.145 0.000 2.416 301 L HA 0.183 4.522 4.340 -0.002 0.000 0.272 301 L C -1.266 175.686 176.870 0.136 0.000 1.161 301 L CA -1.640 53.266 54.840 0.110 0.000 0.845 301 L CB 0.080 42.188 42.059 0.080 0.000 1.119 301 L HN 0.019 nan 8.230 nan 0.000 0.464 302 P HA 0.074 nan 4.420 nan 0.000 0.226 302 P C -0.791 176.498 177.300 -0.018 0.000 1.783 302 P CA 0.103 63.200 63.100 -0.005 0.000 0.980 302 P CB -0.243 31.442 31.700 -0.025 0.000 1.967 303 V N -1.388 118.537 119.914 0.019 0.000 2.925 303 V HA 0.600 4.718 4.120 -0.002 0.000 0.311 303 V C -0.588 175.492 176.094 -0.023 0.000 1.104 303 V CA -1.183 61.126 62.300 0.014 0.000 0.954 303 V CB 2.429 34.286 31.823 0.057 0.000 1.022 303 V HN -0.081 nan 8.190 nan 0.000 0.427 304 N N 2.815 121.495 118.700 -0.033 0.000 2.426 304 N HA 0.724 5.462 4.740 -0.002 0.000 0.275 304 N C -0.913 174.617 175.510 0.034 0.000 1.019 304 N CA -0.157 52.860 53.050 -0.055 0.000 0.941 304 N CB 1.511 39.959 38.487 -0.065 0.000 1.123 304 N HN 0.790 nan 8.380 nan 0.000 0.486 305 I N 1.027 121.639 120.570 0.070 0.000 2.498 305 I HA 0.329 4.497 4.170 -0.002 0.000 0.290 305 I C -0.573 175.539 176.117 -0.009 0.000 1.032 305 I CA -1.098 60.251 61.300 0.081 0.000 1.073 305 I CB 2.404 40.498 38.000 0.155 0.000 1.251 305 I HN 0.025 nan 8.210 nan 0.000 0.426 306 V N 5.548 125.418 119.914 -0.074 0.000 2.409 306 V HA 0.789 4.908 4.120 -0.002 0.000 0.291 306 V C 0.011 176.032 176.094 -0.121 0.000 1.020 306 V CA -0.075 62.107 62.300 -0.198 0.000 0.848 306 V CB 1.511 33.046 31.823 -0.480 0.000 0.990 306 V HN 0.837 nan 8.190 nan 0.000 0.430 307 G N 5.531 114.274 108.800 -0.095 0.000 2.368 307 G HA2 0.600 4.558 3.960 -0.002 0.000 0.320 307 G HA3 0.600 4.558 3.960 -0.002 0.000 0.320 307 G C -1.222 173.677 174.900 -0.001 0.000 1.158 307 G CA -0.423 44.663 45.100 -0.024 0.000 0.912 307 G HN 0.810 nan 8.290 nan 0.000 0.456 308 V N 3.552 123.506 119.914 0.065 0.000 2.444 308 V HA 0.464 4.583 4.120 -0.002 0.000 0.294 308 V C -0.179 175.982 176.094 0.112 0.000 1.022 308 V CA -0.609 61.765 62.300 0.124 0.000 0.850 308 V CB 1.355 33.322 31.823 0.239 0.000 0.992 308 V HN 0.610 nan 8.190 nan 0.000 0.426 309 L N 4.252 125.514 121.223 0.064 0.000 2.325 309 L HA 0.796 5.135 4.340 -0.002 0.000 0.281 309 L C 0.279 177.178 176.870 0.047 0.000 1.004 309 L CA -0.696 54.183 54.840 0.064 0.000 0.823 309 L CB 1.847 43.912 42.059 0.010 0.000 1.236 309 L HN 0.689 nan 8.230 nan 0.000 0.415 310 A N 3.025 125.896 122.820 0.084 0.000 2.366 310 A HA 0.557 4.876 4.320 -0.002 0.000 0.322 310 A C -0.335 177.295 177.584 0.077 0.000 1.397 310 A CA -0.340 51.733 52.037 0.061 0.000 0.984 310 A CB 0.015 19.067 19.000 0.087 0.000 1.149 310 A HN 0.775 nan 8.150 nan 0.000 0.540 311 C N 2.515 121.851 119.300 0.061 0.000 2.303 311 C HA 0.914 5.372 4.460 -0.002 0.000 0.326 311 C C 0.712 175.738 174.990 0.060 0.000 1.285 311 C CA 0.021 59.099 59.018 0.099 0.000 1.675 311 C CB -0.017 27.819 27.740 0.160 0.000 2.289 311 C HN 1.096 nan 8.230 nan 0.000 0.512 312 A N 2.531 125.383 122.820 0.054 0.000 2.599 312 A HA 0.804 5.122 4.320 -0.002 0.000 0.290 312 A C -1.519 176.086 177.584 0.035 0.000 1.101 312 A CA -0.466 51.590 52.037 0.033 0.000 0.674 312 A CB 1.142 20.155 19.000 0.021 0.000 1.277 312 A HN 0.783 nan 8.150 nan 0.000 0.419 313 E N 0.841 121.061 120.200 0.033 0.000 2.185 313 E HA 0.291 4.640 4.350 -0.002 0.000 0.261 313 E C -1.201 175.425 176.600 0.043 0.000 0.879 313 E CA -0.634 55.800 56.400 0.058 0.000 0.756 313 E CB 0.904 30.654 29.700 0.084 0.000 1.152 313 E HN 0.541 nan 8.360 nan 0.000 0.416 314 N N 5.710 124.436 118.700 0.043 0.000 2.448 314 N HA 0.128 4.866 4.740 -0.002 0.000 0.250 314 N C -0.993 174.537 175.510 0.034 0.000 1.136 314 N CA 0.294 53.356 53.050 0.020 0.000 0.953 314 N CB 0.225 38.708 38.487 -0.007 0.000 1.251 314 N HN 0.500 nan 8.380 nan 0.000 0.502 315 M N 2.215 121.822 119.600 0.012 0.000 2.727 315 M HA 0.486 4.964 4.480 -0.002 0.000 0.300 315 M C -0.261 175.998 176.300 -0.067 0.000 1.246 315 M CA -0.772 54.522 55.300 -0.011 0.000 0.835 315 M CB 1.648 34.241 32.600 -0.012 0.000 1.755 315 M HN 0.146 nan 8.290 nan 0.000 0.473 316 I N 2.469 122.959 120.570 -0.133 0.000 2.354 316 I HA 0.358 4.526 4.170 -0.002 0.000 0.292 316 I C -0.116 175.910 176.117 -0.152 0.000 0.989 316 I CA -0.363 60.776 61.300 -0.268 0.000 1.188 316 I CB 1.137 38.861 38.000 -0.461 0.000 1.342 316 I HN 0.709 nan 8.210 nan 0.000 0.457 317 N N 4.608 123.271 118.700 -0.061 0.000 3.364 317 N HA 0.074 4.813 4.740 -0.002 0.000 0.294 317 N C 0.235 175.820 175.510 0.125 0.000 1.562 317 N CA -0.758 52.300 53.050 0.014 0.000 0.862 317 N CB 0.463 38.950 38.487 -0.001 0.000 1.691 317 N HN 0.587 nan 8.380 nan 0.000 0.572 318 E N -1.035 119.220 120.200 0.093 0.000 2.267 318 E HA -0.016 4.332 4.350 -0.002 0.000 0.197 318 E C 0.656 177.325 176.600 0.114 0.000 0.998 318 E CA 1.518 57.980 56.400 0.105 0.000 0.830 318 E CB -0.109 29.627 29.700 0.061 0.000 0.751 318 E HN 0.563 nan 8.360 nan 0.000 0.491 319 A N 1.181 124.072 122.820 0.120 0.000 2.630 319 A HA 0.226 4.545 4.320 -0.002 0.000 0.287 319 A C 0.456 178.128 177.584 0.146 0.000 1.040 319 A CA -0.114 51.992 52.037 0.115 0.000 0.971 319 A CB 0.348 19.401 19.000 0.089 0.000 1.241 319 A HN 0.243 nan 8.150 nan 0.000 0.558 320 S N 0.479 116.298 115.700 0.197 0.000 2.600 320 S HA 0.520 4.989 4.470 -0.002 0.000 0.265 320 S C 0.650 175.401 174.600 0.251 0.000 1.325 320 S CA -0.259 58.064 58.200 0.204 0.000 1.002 320 S CB 0.064 63.374 63.200 0.184 0.000 0.921 320 S HN 0.719 nan 8.310 nan 0.000 0.554 321 M N 0.343 120.078 119.600 0.226 0.000 2.252 321 M HA 0.392 4.871 4.480 -0.002 0.000 0.333 321 M C -0.730 175.715 176.300 0.242 0.000 1.111 321 M CA 0.247 55.711 55.300 0.274 0.000 1.140 321 M CB -0.180 32.563 32.600 0.238 0.000 1.538 321 M HN 0.588 nan 8.290 nan 0.000 0.448 322 K N 1.780 122.276 120.400 0.159 0.000 2.435 322 K HA 0.647 4.966 4.320 -0.002 0.000 0.251 322 K C -2.891 173.730 176.600 0.036 0.000 0.954 322 K CA -1.982 54.321 56.287 0.026 0.000 0.820 322 K CB 1.455 33.866 32.500 -0.148 0.000 1.292 322 K HN 0.332 nan 8.250 nan 0.000 0.436 323 P HA -0.022 nan 4.420 nan 0.000 0.265 323 P C -0.636 176.649 177.300 -0.024 0.000 1.193 323 P CA 0.776 63.876 63.100 0.000 0.000 0.765 323 P CB 0.329 32.023 31.700 -0.011 0.000 0.823 324 D N -0.815 119.573 120.400 -0.020 0.000 2.277 324 D HA -0.117 4.522 4.640 -0.002 0.000 0.167 324 D C -0.246 176.000 176.300 -0.090 0.000 0.974 324 D CA 0.892 54.865 54.000 -0.044 0.000 1.013 324 D CB -1.480 39.289 40.800 -0.051 0.000 1.086 324 D HN 0.401 nan 8.370 nan 0.000 0.498 325 D N 0.622 120.953 120.400 -0.115 0.000 2.455 325 D HA 0.275 4.913 4.640 -0.002 0.000 0.241 325 D C 0.201 176.250 176.300 -0.418 0.000 1.138 325 D CA 0.372 54.187 54.000 -0.309 0.000 0.877 325 D CB 1.009 41.633 40.800 -0.293 0.000 1.187 325 D HN -0.096 nan 8.370 nan 0.000 0.451 326 V N 3.783 123.352 119.914 -0.575 0.000 2.448 326 V HA 0.449 4.568 4.120 -0.002 0.000 0.295 326 V C -0.385 175.354 176.094 -0.591 0.000 1.025 326 V CA -0.677 61.382 62.300 -0.401 0.000 0.859 326 V CB 0.790 32.507 31.823 -0.178 0.000 0.988 326 V HN 0.307 nan 8.190 nan 0.000 0.431 327 F N 1.010 120.993 119.950 0.055 0.000 2.579 327 F HA 0.623 5.147 4.527 -0.005 0.000 0.324 327 F C 0.597 176.427 175.800 0.050 0.000 1.058 327 F CA -0.820 57.212 58.000 0.053 0.000 0.944 327 F CB 2.036 41.074 39.000 0.063 0.000 1.245 327 F HN 0.268 nan 8.300 nan 0.000 0.477 328 T N 1.888 116.589 114.554 0.245 0.000 2.743 328 T HA 0.637 4.986 4.350 -0.002 0.000 0.292 328 T C 0.179 174.939 174.700 0.100 0.000 0.972 328 T CA -0.598 61.579 62.100 0.129 0.000 0.967 328 T CB 0.942 69.854 68.868 0.074 0.000 0.926 328 T HN 0.751 nan 8.240 nan 0.000 0.459 329 A N 2.578 125.445 122.820 0.077 0.000 2.327 329 A HA 0.429 4.748 4.320 -0.002 0.000 0.255 329 A C 1.603 179.124 177.584 -0.104 0.000 1.099 329 A CA -0.475 51.571 52.037 0.015 0.000 0.801 329 A CB -0.050 19.007 19.000 0.096 0.000 1.062 329 A HN 0.838 nan 8.150 nan 0.000 0.496 330 L N 1.137 122.239 121.223 -0.202 0.000 2.131 330 L HA -0.138 4.200 4.340 -0.002 0.000 0.210 330 L C 2.643 179.196 176.870 -0.528 0.000 1.092 330 L CA 2.766 57.413 54.840 -0.323 0.000 0.759 330 L CB -0.557 41.277 42.059 -0.375 0.000 0.903 330 L HN 0.853 nan 8.230 nan 0.000 0.435 331 S N -1.255 113.961 115.700 -0.808 0.000 2.447 331 S HA 0.091 4.559 4.470 -0.002 0.000 0.233 331 S C 1.725 176.052 174.600 -0.455 0.000 1.006 331 S CA 0.713 58.188 58.200 -1.207 0.000 0.957 331 S CB -0.427 62.281 63.200 -0.819 0.000 0.773 331 S HN 0.778 nan 8.310 nan 0.000 0.507 332 G N 0.375 109.031 108.800 -0.240 0.000 2.194 332 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.236 332 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.236 332 G C -0.216 174.648 174.900 -0.060 0.000 0.987 332 G CA 0.041 45.076 45.100 -0.110 0.000 0.635 332 G HN 0.605 nan 8.290 nan 0.000 0.520 333 E N 1.626 121.791 120.200 -0.058 0.000 2.366 333 E HA 0.466 4.815 4.350 -0.002 0.000 0.266 333 E C 0.699 177.325 176.600 0.043 0.000 1.051 333 E CA 0.384 56.775 56.400 -0.014 0.000 0.884 333 E CB 0.684 30.362 29.700 -0.037 0.000 1.006 333 E HN 0.387 nan 8.360 nan 0.000 0.417 334 T N -1.228 113.351 114.554 0.042 0.000 2.845 334 T HA 0.434 4.783 4.350 -0.002 0.000 0.288 334 T C -0.167 174.600 174.700 0.112 0.000 0.980 334 T CA -0.889 61.254 62.100 0.072 0.000 1.071 334 T CB 0.843 69.734 68.868 0.038 0.000 0.941 334 T HN 0.105 nan 8.240 nan 0.000 0.487 335 V N 2.978 122.994 119.914 0.170 0.000 2.444 335 V HA 0.409 4.527 4.120 -0.002 0.000 0.294 335 V C 0.126 176.332 176.094 0.187 0.000 1.022 335 V CA -0.925 61.518 62.300 0.238 0.000 0.850 335 V CB 1.465 33.509 31.823 0.370 0.000 0.992 335 V HN 1.038 nan 8.190 nan 0.000 0.426 336 E N 3.668 123.959 120.200 0.151 0.000 2.194 336 E HA 0.423 4.772 4.350 -0.002 0.000 0.284 336 E C -1.132 175.545 176.600 0.129 0.000 1.035 336 E CA -0.434 56.022 56.400 0.093 0.000 0.836 336 E CB 1.594 31.334 29.700 0.066 0.000 1.070 336 E HN 0.507 nan 8.360 nan 0.000 0.401 337 V N 6.966 126.950 119.914 0.117 0.000 2.368 337 V HA 0.072 4.191 4.120 -0.002 0.000 0.266 337 V C 0.822 176.957 176.094 0.067 0.000 1.045 337 V CA -0.258 62.117 62.300 0.125 0.000 0.899 337 V CB 1.185 33.138 31.823 0.216 0.000 1.006 337 V HN 0.879 nan 8.190 nan 0.000 0.470 338 M N 2.872 122.503 119.600 0.053 0.000 2.367 338 M HA 0.293 4.771 4.480 -0.002 0.000 0.256 338 M C 0.396 176.672 176.300 -0.041 0.000 1.091 338 M CA 0.425 55.742 55.300 0.029 0.000 1.049 338 M CB -0.253 32.389 32.600 0.071 0.000 1.406 338 M HN 0.666 nan 8.290 nan 0.000 0.498 339 N N 0.302 118.947 118.700 -0.092 0.000 2.549 339 N HA 0.137 4.875 4.740 -0.002 0.000 0.290 339 N C 0.437 175.879 175.510 -0.114 0.000 1.122 339 N CA 0.167 53.089 53.050 -0.214 0.000 0.885 339 N CB 1.323 39.426 38.487 -0.641 0.000 1.455 339 N HN 0.063 nan 8.380 nan 0.000 0.521 340 T N -0.896 113.629 114.554 -0.049 0.000 3.085 340 T HA -0.042 4.306 4.350 -0.002 0.000 0.263 340 T C 0.988 175.668 174.700 -0.033 0.000 1.127 340 T CA 0.765 62.864 62.100 -0.001 0.000 1.103 340 T CB 0.078 68.985 68.868 0.064 0.000 0.921 340 T HN 0.313 nan 8.240 nan 0.000 0.510 341 D N 1.760 122.116 120.400 -0.074 0.000 2.347 341 D HA 0.205 4.844 4.640 -0.002 0.000 0.213 341 D C 1.273 177.530 176.300 -0.072 0.000 0.985 341 D CA 0.209 54.164 54.000 -0.074 0.000 0.879 341 D CB -0.300 40.449 40.800 -0.085 0.000 0.919 341 D HN 0.546 nan 8.370 nan 0.000 0.526 342 A N 1.110 123.877 122.820 -0.089 0.000 3.197 342 A HA 0.107 4.426 4.320 -0.002 0.000 0.263 342 A C 1.467 179.014 177.584 -0.061 0.000 1.524 342 A CA -0.273 51.725 52.037 -0.065 0.000 1.176 342 A CB -0.352 18.607 19.000 -0.068 0.000 1.096 342 A HN 0.185 nan 8.150 nan 0.000 0.655 343 E N 0.106 120.283 120.200 -0.038 0.000 2.230 343 E HA -0.049 4.299 4.350 -0.002 0.000 0.192 343 E C 1.521 178.118 176.600 -0.006 0.000 0.987 343 E CA 1.243 57.629 56.400 -0.023 0.000 0.841 343 E CB -0.786 28.903 29.700 -0.017 0.000 0.783 343 E HN 0.372 nan 8.360 nan 0.000 0.481 344 G N 2.877 111.681 108.800 0.006 0.000 2.421 344 G HA2 -0.336 3.623 3.960 -0.002 0.000 0.216 344 G HA3 -0.336 3.623 3.960 -0.002 0.000 0.216 344 G C 1.882 176.814 174.900 0.053 0.000 1.171 344 G CA 1.378 46.503 45.100 0.042 0.000 0.775 344 G HN 0.447 nan 8.290 nan 0.000 0.543 345 R N 0.299 120.812 120.500 0.022 0.000 2.152 345 R HA 0.103 4.442 4.340 -0.002 0.000 0.232 345 R C 2.293 178.670 176.300 0.129 0.000 1.117 345 R CA 1.073 57.206 56.100 0.054 0.000 0.981 345 R CB -0.626 29.635 30.300 -0.065 0.000 0.870 345 R HN 0.395 nan 8.270 nan 0.000 0.451 346 L N 1.585 122.835 121.223 0.045 0.000 2.044 346 L HA -0.107 4.232 4.340 -0.002 0.000 0.205 346 L C 2.742 179.638 176.870 0.043 0.000 1.075 346 L CA 1.152 56.041 54.840 0.083 0.000 0.747 346 L CB -0.499 41.577 42.059 0.029 0.000 0.903 346 L HN 0.149 nan 8.230 nan 0.000 0.435 347 V N -2.613 117.327 119.914 0.043 0.000 2.515 347 V HA -0.185 3.934 4.120 -0.002 0.000 0.250 347 V C 2.213 178.352 176.094 0.075 0.000 1.058 347 V CA 1.216 63.550 62.300 0.057 0.000 1.064 347 V CB -0.636 31.223 31.823 0.059 0.000 0.675 347 V HN 0.325 nan 8.190 nan 0.000 0.461 348 L N 0.692 121.963 121.223 0.081 0.000 2.093 348 L HA -0.009 4.330 4.340 -0.002 0.000 0.208 348 L C 3.051 179.947 176.870 0.043 0.000 1.085 348 L CA 1.521 56.424 54.840 0.105 0.000 0.755 348 L CB -0.854 41.285 42.059 0.134 0.000 0.904 348 L HN 0.418 nan 8.230 nan 0.000 0.435 349 A N -0.007 122.750 122.820 -0.105 0.000 1.883 349 A HA -0.270 4.049 4.320 -0.002 0.000 0.217 349 A C 1.948 179.284 177.584 -0.414 0.000 1.186 349 A CA 2.244 53.931 52.037 -0.583 0.000 0.624 349 A CB -0.590 17.721 19.000 -1.148 0.000 0.822 349 A HN 0.340 nan 8.150 nan 0.000 0.444 350 D N -0.373 119.928 120.400 -0.165 0.000 2.144 350 D HA 0.019 4.657 4.640 -0.002 0.000 0.200 350 D C 2.224 178.684 176.300 0.267 0.000 0.978 350 D CA 1.435 55.464 54.000 0.048 0.000 0.833 350 D CB -0.338 40.559 40.800 0.162 0.000 0.961 350 D HN 0.414 nan 8.370 nan 0.000 0.470 351 A N 0.260 123.229 122.820 0.248 0.000 1.898 351 A HA -0.091 4.228 4.320 -0.002 0.000 0.216 351 A C 2.475 180.247 177.584 0.314 0.000 1.181 351 A CA 0.945 53.172 52.037 0.317 0.000 0.620 351 A CB -0.635 18.500 19.000 0.225 0.000 0.819 351 A HN 0.132 nan 8.150 nan 0.000 0.442 352 V N -1.323 118.734 119.914 0.237 0.000 2.295 352 V HA -0.223 3.896 4.120 -0.002 0.000 0.246 352 V C 2.261 178.503 176.094 0.246 0.000 1.049 352 V CA 2.101 64.529 62.300 0.215 0.000 1.024 352 V CB -0.868 31.111 31.823 0.259 0.000 0.648 352 V HN 0.621 nan 8.190 nan 0.000 0.447 353 F N -0.183 119.869 119.950 0.171 0.000 2.134 353 F HA -0.244 4.281 4.527 -0.002 0.000 0.299 353 F C 2.289 178.183 175.800 0.157 0.000 1.097 353 F CA 1.975 60.073 58.000 0.163 0.000 1.264 353 F CB -0.424 38.681 39.000 0.175 0.000 1.001 353 F HN 0.266 nan 8.300 nan 0.000 0.479 354 Y N 0.533 120.956 120.300 0.205 0.000 2.242 354 Y HA -0.096 4.452 4.550 -0.003 0.000 0.291 354 Y C 2.294 178.306 175.900 0.187 0.000 1.137 354 Y CA 1.356 59.566 58.100 0.183 0.000 1.181 354 Y CB -0.875 37.813 38.460 0.380 0.000 0.989 354 Y HN 0.055 nan 8.280 nan 0.000 0.527 355 A N 0.166 123.078 122.820 0.154 0.000 1.972 355 A HA -0.221 4.098 4.320 -0.002 0.000 0.219 355 A C 2.038 179.632 177.584 0.017 0.000 1.169 355 A CA 1.797 53.879 52.037 0.076 0.000 0.635 355 A CB -0.865 18.182 19.000 0.078 0.000 0.810 355 A HN 0.554 nan 8.150 nan 0.000 0.446 356 N N -0.130 118.524 118.700 -0.077 0.000 2.459 356 N HA -0.100 4.638 4.740 -0.002 0.000 0.181 356 N C 1.751 177.139 175.510 -0.205 0.000 1.046 356 N CA 0.885 53.850 53.050 -0.142 0.000 0.904 356 N CB -0.204 38.165 38.487 -0.197 0.000 0.964 356 N HN 0.497 nan 8.380 nan 0.000 0.444 357 Q N -0.878 118.751 119.800 -0.285 0.000 2.170 357 Q HA -0.135 4.203 4.340 -0.002 0.000 0.203 357 Q C 0.942 176.747 176.000 -0.325 0.000 0.976 357 Q CA 1.008 56.599 55.803 -0.353 0.000 0.858 357 Q CB -0.335 28.126 28.738 -0.462 0.000 0.907 357 Q HN 0.619 nan 8.270 nan 0.000 0.433 358 Y N 1.167 121.324 120.300 -0.238 0.000 2.632 358 Y HA -0.040 4.508 4.550 -0.003 0.000 0.301 358 Y C 0.316 176.145 175.900 -0.119 0.000 1.172 358 Y CA 0.262 58.262 58.100 -0.168 0.000 1.328 358 Y CB -0.063 38.301 38.460 -0.159 0.000 1.016 358 Y HN 0.175 nan 8.280 nan 0.000 0.529 359 Q N -0.207 119.586 119.800 -0.011 0.000 2.453 359 Q HA -0.193 4.145 4.340 -0.002 0.000 0.350 359 Q C -2.617 173.388 176.000 0.007 0.000 1.447 359 Q CA -0.347 55.442 55.803 -0.024 0.000 0.968 359 Q CB -1.337 27.378 28.738 -0.040 0.000 1.175 359 Q HN 0.264 nan 8.270 nan 0.000 0.354 360 P HA 0.062 nan 4.420 nan 0.000 0.278 360 P C 0.545 177.858 177.300 0.020 0.000 1.258 360 P CA -0.203 62.909 63.100 0.020 0.000 0.811 360 P CB 1.030 32.737 31.700 0.011 0.000 1.063 361 S N 0.004 115.729 115.700 0.042 0.000 2.406 361 S HA 0.075 4.544 4.470 -0.002 0.000 0.228 361 S C 0.725 175.364 174.600 0.066 0.000 1.020 361 S CA 0.543 58.776 58.200 0.054 0.000 0.965 361 S CB -0.314 62.929 63.200 0.073 0.000 0.798 361 S HN 0.392 nan 8.310 nan 0.000 0.488 362 V N 0.438 120.395 119.914 0.071 0.000 3.048 362 V HA 0.548 4.666 4.120 -0.002 0.000 0.303 362 V C -2.001 174.093 176.094 -0.000 0.000 1.214 362 V CA -1.202 61.128 62.300 0.050 0.000 0.984 362 V CB 2.167 34.050 31.823 0.100 0.000 1.054 362 V HN 0.433 nan 8.190 nan 0.000 0.430 363 I N 6.320 126.838 120.570 -0.087 0.000 2.378 363 I HA 0.536 4.705 4.170 -0.002 0.000 0.291 363 I C -0.350 175.641 176.117 -0.211 0.000 0.992 363 I CA -0.384 60.797 61.300 -0.198 0.000 1.154 363 I CB 1.836 39.582 38.000 -0.424 0.000 1.315 363 I HN 0.462 nan 8.210 nan 0.000 0.448 364 M N 5.825 125.367 119.600 -0.097 0.000 2.190 364 M HA 0.306 4.785 4.480 -0.002 0.000 0.312 364 M C -1.295 174.942 176.300 -0.105 0.000 0.990 364 M CA -0.687 54.556 55.300 -0.094 0.000 0.927 364 M CB 1.830 34.433 32.600 0.006 0.000 1.571 364 M HN 0.530 nan 8.290 nan 0.000 0.427 365 D N 1.736 122.064 120.400 -0.120 0.000 2.185 365 D HA 0.661 5.300 4.640 -0.002 0.000 0.247 365 D C -1.400 174.794 176.300 -0.177 0.000 1.027 365 D CA -0.385 53.631 54.000 0.027 0.000 0.861 365 D CB 1.165 42.128 40.800 0.271 0.000 1.202 365 D HN 0.277 nan 8.370 nan 0.000 0.453 366 F N 1.042 121.159 119.950 0.277 0.000 2.507 366 F HA 0.720 5.247 4.527 -0.000 0.000 0.328 366 F C 0.031 175.948 175.800 0.194 0.000 1.136 366 F CA -0.753 57.387 58.000 0.234 0.000 0.930 366 F CB 2.302 41.393 39.000 0.152 0.000 1.166 366 F HN 0.683 nan 8.300 nan 0.000 0.436 367 A N 0.790 123.799 122.820 0.314 0.000 2.547 367 A HA 0.651 4.969 4.320 -0.002 0.000 0.297 367 A C -0.509 177.189 177.584 0.189 0.000 1.056 367 A CA -0.881 51.304 52.037 0.246 0.000 0.688 367 A CB 1.071 20.234 19.000 0.273 0.000 1.282 367 A HN 0.701 nan 8.150 nan 0.000 0.400 368 T N 1.570 116.211 114.554 0.146 0.000 3.414 368 T HA 0.448 4.797 4.350 -0.002 0.000 0.304 368 T C 0.846 175.608 174.700 0.103 0.000 1.241 368 T CA -0.321 61.843 62.100 0.106 0.000 1.076 368 T CB -0.588 68.326 68.868 0.076 0.000 1.134 368 T HN 0.462 nan 8.240 nan 0.000 0.759 369 L N 1.754 123.057 121.223 0.133 0.000 2.115 369 L HA 0.195 4.534 4.340 -0.002 0.000 0.200 369 L C 1.004 177.933 176.870 0.098 0.000 1.094 369 L CA 0.573 55.492 54.840 0.131 0.000 0.769 369 L CB -0.193 41.985 42.059 0.200 0.000 0.931 369 L HN 0.511 nan 8.230 nan 0.000 0.455 370 T N -1.094 113.529 114.554 0.115 0.000 2.855 370 T HA 0.353 4.701 4.350 -0.002 0.000 0.281 370 T C 0.818 175.565 174.700 0.079 0.000 1.007 370 T CA -0.197 61.962 62.100 0.098 0.000 1.009 370 T CB 1.879 70.822 68.868 0.125 0.000 0.983 370 T HN 0.287 nan 8.240 nan 0.000 0.455 371 G N 1.078 109.913 108.800 0.059 0.000 2.422 371 G HA2 -0.004 3.955 3.960 -0.002 0.000 0.218 371 G HA3 -0.004 3.955 3.960 -0.002 0.000 0.218 371 G C 1.641 176.573 174.900 0.053 0.000 1.140 371 G CA 0.617 45.744 45.100 0.045 0.000 0.775 371 G HN 0.827 nan 8.290 nan 0.000 0.545 372 A N 1.157 124.018 122.820 0.067 0.000 1.972 372 A HA 0.279 4.597 4.320 -0.002 0.000 0.219 372 A C 2.758 180.396 177.584 0.090 0.000 1.169 372 A CA 2.041 54.121 52.037 0.072 0.000 0.635 372 A CB -0.595 18.452 19.000 0.078 0.000 0.810 372 A HN 0.691 nan 8.150 nan 0.000 0.446 373 A N 0.054 122.944 122.820 0.116 0.000 1.933 373 A HA -0.069 4.249 4.320 -0.002 0.000 0.218 373 A C 2.074 179.704 177.584 0.077 0.000 1.175 373 A CA 1.489 53.604 52.037 0.130 0.000 0.628 373 A CB -0.558 18.546 19.000 0.173 0.000 0.814 373 A HN 0.513 nan 8.150 nan 0.000 0.444 374 I N -0.423 120.180 120.570 0.054 0.000 2.252 374 I HA -0.185 3.984 4.170 -0.002 0.000 0.245 374 I C 2.244 178.374 176.117 0.023 0.000 1.102 374 I CA 0.962 62.278 61.300 0.027 0.000 1.385 374 I CB -0.322 37.687 38.000 0.015 0.000 1.064 374 I HN 0.134 nan 8.210 nan 0.000 0.414 375 V N 1.122 121.054 119.914 0.030 0.000 2.407 375 V HA -0.276 3.843 4.120 -0.002 0.000 0.248 375 V C 2.686 178.792 176.094 0.021 0.000 1.055 375 V CA 1.922 64.236 62.300 0.023 0.000 1.049 375 V CB -1.061 30.777 31.823 0.026 0.000 0.662 375 V HN 0.481 nan 8.190 nan 0.000 0.455 376 A N -0.244 122.596 122.820 0.033 0.000 1.841 376 A HA -0.036 4.283 4.320 -0.002 0.000 0.214 376 A C 2.036 179.623 177.584 0.005 0.000 1.195 376 A CA 1.693 53.746 52.037 0.027 0.000 0.611 376 A CB -0.327 18.704 19.000 0.052 0.000 0.835 376 A HN 0.498 nan 8.150 nan 0.000 0.443 377 L N -1.739 119.491 121.223 0.012 0.000 2.766 377 L HA 0.409 4.748 4.340 -0.002 0.000 0.242 377 L C 1.023 177.892 176.870 -0.002 0.000 1.136 377 L CA 0.218 55.057 54.840 -0.002 0.000 0.933 377 L CB -0.075 42.006 42.059 0.037 0.000 1.241 377 L HN 0.678 nan 8.230 nan 0.000 0.522 378 G N 0.807 109.607 108.800 0.000 0.000 2.712 378 G HA2 -0.285 3.673 3.960 -0.002 0.000 0.683 378 G HA3 -0.285 3.673 3.960 -0.002 0.000 0.683 378 G C -0.196 174.696 174.900 -0.013 0.000 1.320 378 G CA -0.031 45.066 45.100 -0.005 0.000 0.847 378 G HN 0.216 nan 8.290 nan 0.000 0.553 379 D N -0.595 119.790 120.400 -0.024 0.000 2.317 379 D HA 0.050 4.689 4.640 -0.002 0.000 0.211 379 D C 1.824 178.070 176.300 -0.090 0.000 0.966 379 D CA 1.623 55.593 54.000 -0.049 0.000 0.876 379 D CB 0.156 40.931 40.800 -0.042 0.000 0.927 379 D HN 0.493 nan 8.370 nan 0.000 0.519 380 D N -1.021 119.340 120.400 -0.064 0.000 2.369 380 D HA 0.058 4.697 4.640 -0.002 0.000 0.211 380 D C -0.143 176.111 176.300 -0.076 0.000 1.077 380 D CA -0.015 53.936 54.000 -0.082 0.000 0.842 380 D CB 0.031 40.824 40.800 -0.011 0.000 0.947 380 D HN 0.053 nan 8.370 nan 0.000 0.509 381 K N 0.165 120.540 120.400 -0.041 0.000 2.318 381 K HA 0.741 5.060 4.320 -0.002 0.000 0.249 381 K C -0.874 175.731 176.600 0.008 0.000 0.942 381 K CA -1.011 55.318 56.287 0.070 0.000 0.808 381 K CB 2.673 35.308 32.500 0.224 0.000 1.189 381 K HN 0.016 nan 8.250 nan 0.000 0.428 382 A N 1.174 124.052 122.820 0.097 0.000 2.303 382 A HA 0.718 5.036 4.320 -0.002 0.000 0.317 382 A C -0.692 176.985 177.584 0.156 0.000 1.149 382 A CA -0.634 51.478 52.037 0.126 0.000 0.822 382 A CB 0.965 20.145 19.000 0.301 0.000 1.131 382 A HN 0.735 nan 8.150 nan 0.000 0.493 383 A N 1.009 123.898 122.820 0.115 0.000 2.276 383 A HA 0.692 5.011 4.320 -0.002 0.000 0.316 383 A C 0.213 177.741 177.584 -0.093 0.000 1.229 383 A CA 0.166 52.196 52.037 -0.012 0.000 0.851 383 A CB 0.319 19.334 19.000 0.026 0.000 1.165 383 A HN 2.030 nan 8.150 nan 0.000 0.513 384 A N 2.179 124.827 122.820 -0.287 0.000 2.342 384 A HA 0.848 5.167 4.320 -0.002 0.000 0.323 384 A C -1.085 176.146 177.584 -0.588 0.000 1.125 384 A CA -0.377 51.459 52.037 -0.335 0.000 0.785 384 A CB 0.482 19.391 19.000 -0.152 0.000 1.221 384 A HN 0.701 nan 8.150 nan 0.000 0.463 385 F N 0.708 120.527 119.950 -0.219 0.000 2.529 385 F HA 0.515 5.039 4.527 -0.005 0.000 0.320 385 F C 0.200 175.897 175.800 -0.171 0.000 1.118 385 F CA -0.534 57.396 58.000 -0.117 0.000 0.915 385 F CB 2.352 41.343 39.000 -0.015 0.000 1.161 385 F HN 0.707 nan 8.300 nan 0.000 0.445 386 E N 0.401 120.623 120.200 0.037 0.000 2.202 386 E HA 0.653 5.002 4.350 -0.002 0.000 0.272 386 E C -0.998 175.607 176.600 0.008 0.000 0.951 386 E CA -0.908 55.485 56.400 -0.011 0.000 0.813 386 E CB 2.048 31.730 29.700 -0.030 0.000 1.151 386 E HN 0.336 nan 8.360 nan 0.000 0.398 387 S N 2.757 118.457 115.700 -0.001 0.000 2.775 387 S HA 0.349 4.818 4.470 -0.002 0.000 0.277 387 S C -0.876 173.737 174.600 0.022 0.000 1.156 387 S CA -0.430 57.768 58.200 -0.003 0.000 1.081 387 S CB -0.918 62.254 63.200 -0.047 0.000 1.054 387 S HN 0.761 nan 8.310 nan 0.000 0.482 388 N N 1.996 120.704 118.700 0.013 0.000 2.741 388 N HA -0.170 4.569 4.740 -0.002 0.000 0.250 388 N C -0.446 175.078 175.510 0.024 0.000 1.115 388 N CA 1.055 54.116 53.050 0.017 0.000 0.724 388 N CB -1.375 37.122 38.487 0.017 0.000 1.090 388 N HN 0.631 nan 8.380 nan 0.000 0.558 389 S N -2.130 113.582 115.700 0.020 0.000 2.598 389 S HA 0.284 4.753 4.470 -0.002 0.000 0.209 389 S C 0.559 175.164 174.600 0.009 0.000 1.029 389 S CA -0.874 57.337 58.200 0.019 0.000 1.172 389 S CB 0.988 64.198 63.200 0.016 0.000 1.427 389 S HN 0.268 nan 8.310 nan 0.000 0.418 390 K N 0.970 121.378 120.400 0.014 0.000 2.097 390 K HA -0.019 4.299 4.320 -0.002 0.000 0.206 390 K C 1.536 178.149 176.600 0.021 0.000 1.049 390 K CA 1.716 58.010 56.287 0.012 0.000 0.933 390 K CB -0.176 32.333 32.500 0.015 0.000 0.717 390 K HN 0.432 nan 8.250 nan 0.000 0.442 391 V N 1.280 121.215 119.914 0.035 0.000 2.283 391 V HA -0.227 3.892 4.120 -0.002 0.000 0.243 391 V C 2.168 178.306 176.094 0.073 0.000 1.039 391 V CA 1.612 63.944 62.300 0.053 0.000 1.016 391 V CB -0.291 31.568 31.823 0.060 0.000 0.650 391 V HN 0.293 nan 8.190 nan 0.000 0.449 392 I N -0.346 120.273 120.570 0.080 0.000 2.286 392 I HA -0.244 3.925 4.170 -0.002 0.000 0.248 392 I C 2.379 178.501 176.117 0.009 0.000 1.115 392 I CA 1.260 62.621 61.300 0.101 0.000 1.392 392 I CB -0.346 37.711 38.000 0.095 0.000 1.065 392 I HN 0.306 nan 8.210 nan 0.000 0.418 393 L N 1.143 122.355 121.223 -0.018 0.000 2.017 393 L HA -0.203 4.136 4.340 -0.002 0.000 0.208 393 L C 2.069 178.937 176.870 -0.003 0.000 1.073 393 L CA 1.963 56.781 54.840 -0.038 0.000 0.745 393 L CB -0.841 41.183 42.059 -0.057 0.000 0.894 393 L HN 0.155 nan 8.230 nan 0.000 0.432 394 N N 0.148 118.858 118.700 0.017 0.000 2.149 394 N HA -0.196 4.543 4.740 -0.002 0.000 0.188 394 N C 1.510 177.046 175.510 0.045 0.000 1.019 394 N CA 1.548 54.615 53.050 0.028 0.000 0.857 394 N CB -0.380 38.128 38.487 0.035 0.000 0.997 394 N HN 0.449 nan 8.380 nan 0.000 0.426 395 D N 0.144 120.591 120.400 0.079 0.000 2.117 395 D HA -0.046 4.592 4.640 -0.002 0.000 0.198 395 D C 2.017 178.383 176.300 0.110 0.000 0.982 395 D CA 0.646 54.722 54.000 0.127 0.000 0.828 395 D CB -0.147 40.797 40.800 0.241 0.000 0.967 395 D HN 0.310 nan 8.370 nan 0.000 0.464 396 I N 0.665 121.265 120.570 0.050 0.000 2.315 396 I HA -0.203 3.965 4.170 -0.002 0.000 0.248 396 I C 2.373 178.488 176.117 -0.003 0.000 1.117 396 I CA 0.531 61.832 61.300 0.002 0.000 1.404 396 I CB -0.065 37.897 38.000 -0.062 0.000 1.071 396 I HN -0.050 nan 8.210 nan 0.000 0.419 397 L N -0.157 121.061 121.223 -0.009 0.000 2.131 397 L HA -0.215 4.124 4.340 -0.002 0.000 0.210 397 L C 2.665 179.498 176.870 -0.062 0.000 1.092 397 L CA 1.034 55.839 54.840 -0.058 0.000 0.759 397 L CB -0.567 41.459 42.059 -0.054 0.000 0.903 397 L HN 0.328 nan 8.230 nan 0.000 0.435 398 Q N 0.107 119.898 119.800 -0.014 0.000 2.049 398 Q HA -0.113 4.225 4.340 -0.002 0.000 0.198 398 Q C 2.375 178.366 176.000 -0.014 0.000 0.971 398 Q CA 1.550 57.350 55.803 -0.005 0.000 0.833 398 Q CB -0.125 28.626 28.738 0.021 0.000 0.896 398 Q HN 0.516 nan 8.270 nan 0.000 0.434 399 I N 1.008 121.581 120.570 0.005 0.000 2.208 399 I HA -0.318 3.850 4.170 -0.002 0.000 0.245 399 I C 2.529 178.613 176.117 -0.055 0.000 1.097 399 I CA 1.521 62.817 61.300 -0.006 0.000 1.363 399 I CB -0.385 37.649 38.000 0.057 0.000 1.051 399 I HN 0.197 nan 8.210 nan 0.000 0.413 400 S N 0.387 116.043 115.700 -0.073 0.000 2.368 400 S HA -0.212 4.257 4.470 -0.002 0.000 0.225 400 S C 2.130 176.673 174.600 -0.094 0.000 1.030 400 S CA 1.415 59.547 58.200 -0.114 0.000 0.999 400 S CB -0.920 62.194 63.200 -0.142 0.000 0.844 400 S HN 0.560 nan 8.310 nan 0.000 0.459 401 S N 1.463 117.111 115.700 -0.086 0.000 2.474 401 S HA -0.003 4.465 4.470 -0.002 0.000 0.235 401 S C 1.563 176.154 174.600 -0.014 0.000 0.997 401 S CA 0.879 59.051 58.200 -0.047 0.000 0.949 401 S CB -0.513 62.660 63.200 -0.044 0.000 0.766 401 S HN 0.725 nan 8.310 nan 0.000 0.517 402 E N 0.724 120.896 120.200 -0.047 0.000 2.400 402 E HA 0.064 4.413 4.350 -0.002 0.000 0.195 402 E C 1.142 177.639 176.600 -0.172 0.000 1.012 402 E CA 0.721 57.074 56.400 -0.079 0.000 0.875 402 E CB 0.463 30.103 29.700 -0.099 0.000 0.859 402 E HN 0.635 nan 8.360 nan 0.000 0.498 403 V N -1.738 118.095 119.914 -0.135 0.000 3.043 403 V HA 0.226 4.344 4.120 -0.002 0.000 0.357 403 V C -0.177 176.004 176.094 0.145 0.000 1.372 403 V CA -0.094 62.125 62.300 -0.136 0.000 1.214 403 V CB -0.184 31.538 31.823 -0.167 0.000 1.224 403 V HN 0.076 nan 8.190 nan 0.000 0.507 404 D N 1.043 121.545 120.400 0.171 0.000 2.723 404 D HA -0.213 4.426 4.640 -0.002 0.000 0.236 404 D C 0.015 176.383 176.300 0.113 0.000 1.138 404 D CA 1.375 55.487 54.000 0.186 0.000 0.676 404 D CB -1.041 39.918 40.800 0.266 0.000 1.069 404 D HN 0.860 nan 8.370 nan 0.000 0.430 405 E N 0.349 120.559 120.200 0.016 0.000 2.220 405 E HA 0.277 4.625 4.350 -0.002 0.000 0.256 405 E C 0.037 176.671 176.600 0.056 0.000 0.881 405 E CA -0.710 55.657 56.400 -0.055 0.000 0.766 405 E CB 1.130 30.548 29.700 -0.470 0.000 1.187 405 E HN 0.277 nan 8.360 nan 0.000 0.419 406 M N 3.280 123.044 119.600 0.274 0.000 2.220 406 M HA 0.193 4.672 4.480 -0.002 0.000 0.343 406 M C -0.708 175.681 176.300 0.149 0.000 1.470 406 M CA -0.103 55.300 55.300 0.172 0.000 1.161 406 M CB 0.348 33.142 32.600 0.324 0.000 1.737 406 M HN 0.137 nan 8.290 nan 0.000 0.464 407 V N 4.979 124.756 119.914 -0.229 0.000 2.638 407 V HA 0.600 4.719 4.120 -0.002 0.000 0.306 407 V C -0.891 174.879 176.094 -0.540 0.000 1.052 407 V CA -0.668 61.548 62.300 -0.140 0.000 0.885 407 V CB 1.854 33.672 31.823 -0.009 0.000 0.999 407 V HN 0.586 nan 8.190 nan 0.000 0.424 408 F N 1.079 121.056 119.950 0.044 0.000 2.588 408 F HA 0.497 5.022 4.527 -0.003 0.000 0.310 408 F C 0.210 175.948 175.800 -0.105 0.000 1.082 408 F CA -0.727 57.264 58.000 -0.016 0.000 0.929 408 F CB 1.933 40.924 39.000 -0.014 0.000 1.254 408 F HN 0.479 nan 8.300 nan 0.000 0.455 409 E N 2.738 122.981 120.200 0.072 0.000 2.313 409 E HA 0.519 4.868 4.350 -0.002 0.000 0.276 409 E C -1.436 175.060 176.600 -0.174 0.000 1.031 409 E CA -0.237 56.097 56.400 -0.111 0.000 0.857 409 E CB 0.842 30.506 29.700 -0.060 0.000 1.040 409 E HN 0.545 nan 8.360 nan 0.000 0.408 410 L N 5.707 126.670 121.223 -0.433 0.000 2.354 410 L HA 0.555 4.893 4.340 -0.002 0.000 0.269 410 L C -2.203 174.588 176.870 -0.132 0.000 1.005 410 L CA -2.257 52.394 54.840 -0.316 0.000 0.819 410 L CB 2.029 43.843 42.059 -0.409 0.000 1.311 410 L HN 0.528 nan 8.230 nan 0.000 0.423 411 P HA 0.387 nan 4.420 nan 0.000 0.282 411 P C -1.077 176.363 177.300 0.232 0.000 1.259 411 P CA -0.378 62.798 63.100 0.128 0.000 0.826 411 P CB 1.466 33.213 31.700 0.078 0.000 1.064 412 I N 1.364 122.032 120.570 0.163 0.000 2.390 412 I HA 0.271 4.439 4.170 -0.002 0.000 0.283 412 I C 1.048 177.191 176.117 0.044 0.000 1.016 412 I CA -0.344 61.013 61.300 0.094 0.000 1.151 412 I CB 1.559 39.587 38.000 0.047 0.000 1.293 412 I HN 0.352 nan 8.210 nan 0.000 0.458 413 T N 1.870 116.445 114.554 0.035 0.000 2.889 413 T HA 0.578 4.927 4.350 -0.002 0.000 0.278 413 T C 1.290 175.991 174.700 0.002 0.000 0.995 413 T CA -0.103 62.010 62.100 0.022 0.000 0.966 413 T CB 1.777 70.664 68.868 0.032 0.000 1.237 413 T HN 0.474 nan 8.240 nan 0.000 0.591 414 A N 0.442 123.263 122.820 0.002 0.000 1.978 414 A HA -0.016 4.302 4.320 -0.002 0.000 0.220 414 A C 2.376 179.954 177.584 -0.010 0.000 1.170 414 A CA 2.363 54.395 52.037 -0.007 0.000 0.636 414 A CB -1.917 17.084 19.000 0.001 0.000 0.810 414 A HN 0.926 nan 8.150 nan 0.000 0.448 415 T N -0.002 114.558 114.554 0.009 0.000 2.652 415 T HA -0.166 4.183 4.350 -0.002 0.000 0.267 415 T C 1.818 176.519 174.700 0.002 0.000 1.039 415 T CA 1.981 64.095 62.100 0.024 0.000 1.153 415 T CB -0.278 68.618 68.868 0.047 0.000 0.863 415 T HN 0.616 nan 8.240 nan 0.000 0.428 416 E N 0.535 120.731 120.200 -0.007 0.000 2.107 416 E HA 0.050 4.399 4.350 -0.002 0.000 0.191 416 E C 2.391 178.897 176.600 -0.157 0.000 0.982 416 E CA 0.656 57.026 56.400 -0.050 0.000 0.809 416 E CB -0.137 29.536 29.700 -0.045 0.000 0.756 416 E HN 0.301 nan 8.360 nan 0.000 0.459 417 R N -0.145 120.281 120.500 -0.123 0.000 2.120 417 R HA -0.033 4.306 4.340 -0.002 0.000 0.234 417 R C 2.016 178.212 176.300 -0.174 0.000 1.123 417 R CA 1.174 57.188 56.100 -0.143 0.000 0.975 417 R CB -0.119 30.130 30.300 -0.085 0.000 0.866 417 R HN 0.168 nan 8.270 nan 0.000 0.446 418 A N 0.134 122.857 122.820 -0.162 0.000 1.935 418 A HA -0.078 4.240 4.320 -0.002 0.000 0.214 418 A C 2.038 179.325 177.584 -0.496 0.000 1.178 418 A CA 1.223 53.128 52.037 -0.221 0.000 0.640 418 A CB -0.212 18.723 19.000 -0.109 0.000 0.825 418 A HN 0.382 nan 8.150 nan 0.000 0.447 419 S N 0.805 116.251 115.700 -0.423 0.000 2.481 419 S HA -0.090 4.379 4.470 -0.002 0.000 0.231 419 S C 1.732 176.277 174.600 -0.091 0.000 0.996 419 S CA 0.946 58.865 58.200 -0.468 0.000 0.942 419 S CB -0.936 62.315 63.200 0.086 0.000 0.768 419 S HN 0.776 nan 8.310 nan 0.000 0.520 420 I N -1.337 119.096 120.570 -0.227 0.000 3.001 420 I HA 0.138 4.307 4.170 -0.002 0.000 0.268 420 I C 1.613 177.682 176.117 -0.081 0.000 1.267 420 I CA 0.864 62.036 61.300 -0.213 0.000 1.472 420 I CB -0.304 37.416 38.000 -0.467 0.000 1.089 420 I HN 0.079 nan 8.210 nan 0.000 0.468 421 K N 0.072 120.370 120.400 -0.169 0.000 2.358 421 K HA 0.192 4.511 4.320 -0.002 0.000 0.197 421 K C -0.071 176.558 176.600 0.048 0.000 1.025 421 K CA -0.030 56.201 56.287 -0.094 0.000 1.104 421 K CB 0.001 32.423 32.500 -0.131 0.000 0.855 421 K HN 0.481 nan 8.250 nan 0.000 0.531 422 H N 0.765 119.880 119.070 0.074 0.000 3.220 422 H HA 0.099 4.631 4.556 -0.040 0.000 0.225 422 H C -0.357 175.008 175.328 0.063 0.000 1.869 422 H CA -0.445 55.642 56.048 0.064 0.000 1.428 422 H CB 0.198 30.003 29.762 0.071 0.000 1.792 422 H HN -0.076 nan 8.280 nan 0.000 0.595 423 S N 0.581 116.377 115.700 0.160 0.000 2.500 423 S HA 0.078 4.547 4.470 -0.002 0.000 0.301 423 S C 0.637 175.276 174.600 0.065 0.000 1.092 423 S CA -0.977 57.285 58.200 0.103 0.000 1.030 423 S CB 1.189 64.445 63.200 0.094 0.000 1.031 423 S HN 0.445 nan 8.310 nan 0.000 0.483 424 D N 3.284 123.709 120.400 0.042 0.000 2.363 424 D HA 0.098 4.737 4.640 -0.002 0.000 0.220 424 D C 1.150 177.459 176.300 0.015 0.000 0.994 424 D CA 0.605 54.618 54.000 0.022 0.000 0.890 424 D CB 0.364 41.169 40.800 0.009 0.000 0.906 424 D HN 0.607 nan 8.370 nan 0.000 0.530 425 I N -1.177 119.404 120.570 0.018 0.000 4.228 425 I HA 0.222 4.390 4.170 -0.002 0.000 0.298 425 I C 0.238 176.362 176.117 0.010 0.000 1.206 425 I CA -0.002 61.302 61.300 0.007 0.000 1.322 425 I CB 0.585 38.582 38.000 -0.005 0.000 1.411 425 I HN -0.192 nan 8.210 nan 0.000 0.454 426 A N 0.265 123.099 122.820 0.024 0.000 2.282 426 A HA 0.345 4.664 4.320 -0.002 0.000 0.324 426 A C 0.315 177.917 177.584 0.030 0.000 1.119 426 A CA -0.282 51.772 52.037 0.029 0.000 0.880 426 A CB 0.405 19.433 19.000 0.047 0.000 1.294 426 A HN 0.294 nan 8.150 nan 0.000 0.493 427 D N -0.621 119.792 120.400 0.020 0.000 2.117 427 D HA 0.021 4.660 4.640 -0.002 0.000 0.198 427 D C 0.272 176.561 176.300 -0.019 0.000 0.982 427 D CA 1.522 55.517 54.000 -0.008 0.000 0.828 427 D CB -0.055 40.729 40.800 -0.027 0.000 0.967 427 D HN 0.380 nan 8.370 nan 0.000 0.464 428 L N -0.358 120.884 121.223 0.032 0.000 2.350 428 L HA 0.506 4.844 4.340 -0.002 0.000 0.260 428 L C -0.689 176.308 176.870 0.211 0.000 1.015 428 L CA -0.913 53.973 54.840 0.078 0.000 0.821 428 L CB 3.231 45.308 42.059 0.031 0.000 1.370 428 L HN -0.310 nan 8.230 nan 0.000 0.416 429 V N 1.362 121.452 119.914 0.293 0.000 2.769 429 V HA 0.365 4.484 4.120 -0.002 0.000 0.312 429 V C 0.019 176.355 176.094 0.403 0.000 1.061 429 V CA -0.475 62.008 62.300 0.305 0.000 0.931 429 V CB 2.031 33.997 31.823 0.238 0.000 1.010 429 V HN 0.967 nan 8.190 nan 0.000 0.433 430 N N 4.218 123.033 118.700 0.192 0.000 2.336 430 N HA 0.083 4.822 4.740 -0.002 0.000 0.189 430 N C 0.053 175.623 175.510 0.100 0.000 1.113 430 N CA 0.187 53.171 53.050 -0.109 0.000 0.858 430 N CB 0.079 38.411 38.487 -0.258 0.000 0.970 430 N HN 0.809 nan 8.380 nan 0.000 0.471 431 H N -1.033 118.000 119.070 -0.062 0.000 3.038 431 H HA 0.248 4.827 4.556 0.037 0.000 0.362 431 H C -1.598 173.387 175.328 -0.571 0.000 1.167 431 H CA -0.337 55.495 56.048 -0.360 0.000 1.197 431 H CB 2.468 32.113 29.762 -0.194 0.000 1.840 431 H HN 0.015 nan 8.280 nan 0.000 0.540 432 T N 2.224 115.926 114.554 -1.419 0.000 2.885 432 T HA 0.203 4.552 4.350 -0.002 0.000 0.285 432 T C 0.575 174.774 174.700 -0.836 0.000 1.019 432 T CA -0.643 60.883 62.100 -0.957 0.000 1.010 432 T CB 0.881 69.204 68.868 -0.907 0.000 1.022 432 T HN 0.672 nan 8.240 nan 0.000 0.466 433 N N 2.231 120.695 118.700 -0.394 0.000 2.422 433 N HA 0.123 4.861 4.740 -0.002 0.000 0.181 433 N C 1.042 176.451 175.510 -0.168 0.000 1.080 433 N CA 0.098 53.016 53.050 -0.220 0.000 0.893 433 N CB 0.129 38.565 38.487 -0.086 0.000 0.973 433 N HN 0.753 nan 8.380 nan 0.000 0.456 434 G N 0.260 108.952 108.800 -0.181 0.000 2.621 434 G HA2 0.181 4.140 3.960 -0.002 0.000 0.271 434 G HA3 0.181 4.140 3.960 -0.002 0.000 0.271 434 G C 0.383 175.219 174.900 -0.107 0.000 1.236 434 G CA -0.266 44.770 45.100 -0.106 0.000 0.958 434 G HN -0.027 nan 8.290 nan 0.000 0.512 435 Q N -1.216 118.555 119.800 -0.048 0.000 2.189 435 Q HA 0.467 4.806 4.340 -0.002 0.000 0.193 435 Q C 0.938 176.939 176.000 0.002 0.000 1.034 435 Q CA 0.262 56.051 55.803 -0.024 0.000 1.062 435 Q CB 0.543 29.280 28.738 -0.002 0.000 1.118 435 Q HN 1.406 nan 8.270 nan 0.000 0.569 436 G N 0.707 109.525 108.800 0.031 0.000 2.256 436 G HA2 -0.316 3.643 3.960 -0.002 0.000 0.272 436 G HA3 -0.316 3.643 3.960 -0.002 0.000 0.272 436 G C 0.664 175.618 174.900 0.090 0.000 1.076 436 G CA 0.754 45.897 45.100 0.072 0.000 0.882 436 G HN 0.525 nan 8.290 nan 0.000 0.497 437 K N -0.254 120.178 120.400 0.053 0.000 2.148 437 K HA 0.119 4.438 4.320 -0.002 0.000 0.204 437 K C 2.951 179.622 176.600 0.119 0.000 1.050 437 K CA 1.333 57.646 56.287 0.045 0.000 0.942 437 K CB -0.130 32.367 32.500 -0.005 0.000 0.724 437 K HN 0.587 nan 8.250 nan 0.000 0.446 438 A N 1.451 124.351 122.820 0.133 0.000 1.930 438 A HA -0.111 4.207 4.320 -0.002 0.000 0.217 438 A C 2.071 179.681 177.584 0.043 0.000 1.175 438 A CA 1.150 53.282 52.037 0.158 0.000 0.627 438 A CB -0.542 18.629 19.000 0.284 0.000 0.815 438 A HN 0.147 nan 8.150 nan 0.000 0.443 439 L N -2.310 118.990 121.223 0.130 0.000 2.093 439 L HA -0.093 4.246 4.340 -0.002 0.000 0.208 439 L C 2.478 179.327 176.870 -0.034 0.000 1.085 439 L CA 1.399 56.279 54.840 0.066 0.000 0.755 439 L CB -0.724 41.442 42.059 0.178 0.000 0.904 439 L HN 0.437 nan 8.230 nan 0.000 0.435 440 F N 1.457 121.361 119.950 -0.077 0.000 2.102 440 F HA -0.231 4.298 4.527 0.003 0.000 0.298 440 F C 2.541 178.290 175.800 -0.085 0.000 1.105 440 F CA 1.407 59.364 58.000 -0.072 0.000 1.239 440 F CB -0.231 38.729 39.000 -0.066 0.000 0.991 440 F HN -0.011 nan 8.300 nan 0.000 0.474 441 A N 0.368 123.263 122.820 0.126 0.000 1.908 441 A HA -0.122 4.197 4.320 -0.002 0.000 0.218 441 A C 2.395 179.821 177.584 -0.264 0.000 1.181 441 A CA 1.971 54.005 52.037 -0.004 0.000 0.627 441 A CB -1.608 17.404 19.000 0.021 0.000 0.818 441 A HN 0.531 nan 8.150 nan 0.000 0.445 442 A N -0.931 121.587 122.820 -0.503 0.000 1.902 442 A HA -0.099 4.220 4.320 -0.002 0.000 0.217 442 A C 2.485 179.787 177.584 -0.471 0.000 1.181 442 A CA 2.153 53.729 52.037 -0.768 0.000 0.623 442 A CB -0.993 17.209 19.000 -1.329 0.000 0.818 442 A HN 0.583 nan 8.150 nan 0.000 0.443 443 S N -1.629 113.860 115.700 -0.352 0.000 2.382 443 S HA -0.171 4.297 4.470 -0.002 0.000 0.228 443 S C 1.748 176.210 174.600 -0.230 0.000 1.027 443 S CA 1.629 59.663 58.200 -0.276 0.000 0.991 443 S CB -0.524 62.495 63.200 -0.302 0.000 0.823 443 S HN 0.550 nan 8.310 nan 0.000 0.469 444 F N 1.686 121.403 119.950 -0.388 0.000 2.102 444 F HA -0.049 4.473 4.527 -0.007 0.000 0.298 444 F C 2.127 177.949 175.800 0.037 0.000 1.105 444 F CA 1.606 59.476 58.000 -0.216 0.000 1.239 444 F CB -0.438 38.434 39.000 -0.214 0.000 0.991 444 F HN 0.057 nan 8.300 nan 0.000 0.474 445 V N 0.034 120.001 119.914 0.089 0.000 2.307 445 V HA -0.290 3.828 4.120 -0.002 0.000 0.245 445 V C 2.480 178.582 176.094 0.014 0.000 1.045 445 V CA 2.300 64.627 62.300 0.045 0.000 1.024 445 V CB -1.353 30.351 31.823 -0.197 0.000 0.651 445 V HN 0.589 nan 8.190 nan 0.000 0.449 446 T N -2.342 112.062 114.554 -0.249 0.000 3.072 446 T HA -0.206 4.142 4.350 -0.002 0.000 0.266 446 T C 1.674 176.330 174.700 -0.074 0.000 1.127 446 T CA 1.434 63.318 62.100 -0.361 0.000 1.107 446 T CB -0.601 67.991 68.868 -0.461 0.000 0.910 446 T HN 0.659 nan 8.240 nan 0.000 0.513 447 H N 0.567 119.548 119.070 -0.148 0.000 2.387 447 H HA 0.064 4.621 4.556 0.002 0.000 0.299 447 H C 1.107 176.290 175.328 -0.242 0.000 1.090 447 H CA 1.286 57.174 56.048 -0.266 0.000 1.332 447 H CB -0.530 28.933 29.762 -0.499 0.000 1.386 447 H HN 0.471 nan 8.280 nan 0.000 0.516 448 F N 0.024 119.934 119.950 -0.067 0.000 2.811 448 F HA 0.045 4.568 4.527 -0.006 0.000 0.301 448 F C 2.305 178.172 175.800 0.112 0.000 1.151 448 F CA 0.691 58.708 58.000 0.028 0.000 1.412 448 F CB 0.083 39.152 39.000 0.116 0.000 1.113 448 F HN 0.273 nan 8.300 nan 0.000 0.579 449 S N -1.511 114.316 115.700 0.211 0.000 2.524 449 S HA 0.437 4.906 4.470 -0.002 0.000 0.216 449 S C 1.660 176.277 174.600 0.027 0.000 0.987 449 S CA 0.236 58.528 58.200 0.154 0.000 0.909 449 S CB -0.352 63.028 63.200 0.301 0.000 0.781 449 S HN 0.503 nan 8.310 nan 0.000 0.521 450 G N 2.230 110.997 108.800 -0.055 0.000 2.536 450 G HA2 -0.303 3.655 3.960 -0.002 0.000 0.280 450 G HA3 -0.303 3.655 3.960 -0.002 0.000 0.280 450 G C 0.372 175.235 174.900 -0.062 0.000 1.152 450 G CA 0.438 45.479 45.100 -0.099 0.000 0.970 450 G HN 0.385 nan 8.290 nan 0.000 0.549 451 Q N 1.183 120.957 119.800 -0.043 0.000 2.319 451 Q HA 0.200 4.539 4.340 -0.002 0.000 0.202 451 Q C 1.060 177.056 176.000 -0.005 0.000 0.896 451 Q CA 0.799 56.587 55.803 -0.025 0.000 0.942 451 Q CB 0.187 28.909 28.738 -0.027 0.000 1.083 451 Q HN 0.605 nan 8.270 nan 0.000 0.510 452 T N 3.883 118.436 114.554 -0.002 0.000 2.902 452 T HA 0.109 4.458 4.350 -0.002 0.000 0.301 452 T C -2.435 172.287 174.700 0.035 0.000 1.012 452 T CA -0.835 61.268 62.100 0.006 0.000 1.151 452 T CB 0.478 69.338 68.868 -0.013 0.000 0.946 452 T HN -0.007 nan 8.240 nan 0.000 0.542 453 P HA 0.026 nan 4.420 nan 0.000 0.258 453 P C -0.627 176.715 177.300 0.070 0.000 1.172 453 P CA 0.532 63.662 63.100 0.049 0.000 0.762 453 P CB 0.064 31.789 31.700 0.042 0.000 0.764 454 H N 3.175 122.228 119.070 -0.028 0.000 2.782 454 H HA 0.555 5.112 4.556 0.002 0.000 0.347 454 H C -0.839 174.438 175.328 -0.085 0.000 1.038 454 H CA -0.892 55.132 56.048 -0.040 0.000 1.255 454 H CB 0.804 30.555 29.762 -0.019 0.000 1.623 454 H HN 0.231 nan 8.280 nan 0.000 0.525 455 I N 4.274 124.946 120.570 0.171 0.000 2.406 455 I HA 0.140 4.309 4.170 -0.002 0.000 0.290 455 I C -0.668 175.351 176.117 -0.165 0.000 0.999 455 I CA -0.709 60.511 61.300 -0.134 0.000 1.124 455 I CB 1.498 39.250 38.000 -0.414 0.000 1.289 455 I HN 0.628 nan 8.210 nan 0.000 0.441 456 H N 6.513 125.392 119.070 -0.318 0.000 2.476 456 H HA 0.499 5.053 4.556 -0.003 0.000 0.328 456 H C -1.692 173.461 175.328 -0.292 0.000 1.073 456 H CA -0.547 55.370 56.048 -0.218 0.000 1.229 456 H CB 0.787 30.469 29.762 -0.134 0.000 1.432 456 H HN 0.289 nan 8.280 nan 0.000 0.477 457 F N 3.804 123.466 119.950 -0.479 0.000 2.347 457 F HA 0.175 4.702 4.527 -0.000 0.000 0.366 457 F C 0.130 175.711 175.800 -0.365 0.000 1.107 457 F CA -0.891 56.904 58.000 -0.342 0.000 1.058 457 F CB 1.020 39.883 39.000 -0.228 0.000 1.236 457 F HN 0.552 nan 8.300 nan 0.000 0.456 458 D N 5.155 125.498 120.400 -0.094 0.000 2.393 458 D HA 0.189 4.828 4.640 -0.002 0.000 0.232 458 D C 0.534 176.912 176.300 0.130 0.000 1.192 458 D CA -0.019 54.014 54.000 0.054 0.000 0.882 458 D CB 0.576 41.510 40.800 0.224 0.000 1.038 458 D HN 0.595 nan 8.370 nan 0.000 0.499 459 I N 0.673 121.323 120.570 0.133 0.000 3.805 459 I HA 0.376 4.544 4.170 -0.002 0.000 0.337 459 I C 1.444 177.573 176.117 0.020 0.000 1.539 459 I CA -0.674 60.676 61.300 0.083 0.000 1.176 459 I CB 0.663 38.761 38.000 0.164 0.000 1.248 459 I HN 0.153 nan 8.210 nan 0.000 0.437 460 A N 1.707 124.552 122.820 0.041 0.000 1.940 460 A HA -0.010 4.308 4.320 -0.002 0.000 0.219 460 A C 2.197 179.766 177.584 -0.026 0.000 1.176 460 A CA 2.036 54.088 52.037 0.025 0.000 0.631 460 A CB -1.012 18.018 19.000 0.050 0.000 0.814 460 A HN 0.590 nan 8.150 nan 0.000 0.446 461 G N -0.390 108.374 108.800 -0.059 0.000 2.518 461 G HA2 0.012 3.970 3.960 -0.002 0.000 0.213 461 G HA3 0.012 3.970 3.960 -0.002 0.000 0.213 461 G C -0.301 174.478 174.900 -0.202 0.000 1.226 461 G CA 0.965 46.002 45.100 -0.105 0.000 0.822 461 G HN 0.523 nan 8.290 nan 0.000 0.546 462 P HA 0.158 nan 4.420 nan 0.000 0.241 462 P C 1.527 178.524 177.300 -0.505 0.000 1.191 462 P CA 1.133 63.844 63.100 -0.649 0.000 0.771 462 P CB 0.277 31.080 31.700 -1.494 0.000 0.929 463 A N 0.293 122.949 122.820 -0.274 0.000 2.067 463 A HA 0.013 4.332 4.320 -0.002 0.000 0.219 463 A C 1.202 178.672 177.584 -0.189 0.000 1.158 463 A CA 1.470 53.434 52.037 -0.122 0.000 0.661 463 A CB -1.086 17.884 19.000 -0.050 0.000 0.801 463 A HN 0.392 nan 8.150 nan 0.000 0.452 464 T N -4.398 110.017 114.554 -0.232 0.000 2.906 464 T HA 0.574 4.923 4.350 -0.002 0.000 0.295 464 T C -0.633 173.944 174.700 -0.206 0.000 1.061 464 T CA -0.183 61.733 62.100 -0.307 0.000 1.000 464 T CB 1.834 70.453 68.868 -0.415 0.000 1.103 464 T HN 0.076 nan 8.240 nan 0.000 0.486 465 T N 0.936 115.381 114.554 -0.183 0.000 2.893 465 T HA 0.456 4.805 4.350 -0.002 0.000 0.291 465 T C 0.263 174.916 174.700 -0.079 0.000 1.028 465 T CA -0.736 61.297 62.100 -0.112 0.000 0.995 465 T CB 0.978 69.791 68.868 -0.092 0.000 1.051 465 T HN 0.776 nan 8.240 nan 0.000 0.470 466 N N 2.591 121.264 118.700 -0.045 0.000 2.235 466 N HA 0.178 4.916 4.740 -0.002 0.000 0.209 466 N C -0.338 175.169 175.510 -0.005 0.000 1.122 466 N CA -0.337 52.704 53.050 -0.014 0.000 0.845 466 N CB 0.136 38.622 38.487 -0.003 0.000 1.004 466 N HN 0.376 nan 8.380 nan 0.000 0.499 467 K N 0.388 120.779 120.400 -0.016 0.000 2.482 467 K HA 0.685 5.004 4.320 -0.002 0.000 0.251 467 K C -1.207 175.385 176.600 -0.013 0.000 0.936 467 K CA -0.599 55.683 56.287 -0.008 0.000 0.791 467 K CB 2.011 34.504 32.500 -0.012 0.000 1.213 467 K HN 0.106 nan 8.250 nan 0.000 0.428 468 A N 2.396 125.220 122.820 0.007 0.000 2.407 468 A HA 0.576 4.894 4.320 -0.002 0.000 0.248 468 A C -0.234 177.352 177.584 0.003 0.000 1.082 468 A CA 0.427 52.473 52.037 0.016 0.000 0.785 468 A CB 0.030 19.056 19.000 0.043 0.000 1.020 468 A HN 0.956 nan 8.150 nan 0.000 0.489 469 S N 0.224 115.913 115.700 -0.018 0.000 2.790 469 S HA 0.458 4.926 4.470 -0.002 0.000 0.292 469 S C 0.484 175.081 174.600 -0.005 0.000 1.197 469 S CA 0.115 58.272 58.200 -0.072 0.000 0.851 469 S CB -0.169 62.827 63.200 -0.341 0.000 1.217 469 S HN 1.291 nan 8.310 nan 0.000 0.526 470 Y N 0.558 120.915 120.300 0.095 0.000 2.569 470 Y HA 0.300 4.848 4.550 -0.002 0.000 0.293 470 Y C 1.278 177.205 175.900 0.045 0.000 1.144 470 Y CA 0.968 59.066 58.100 -0.004 0.000 1.321 470 Y CB -1.003 37.275 38.460 -0.304 0.000 0.982 470 Y HN 0.451 nan 8.280 nan 0.000 0.558 471 N N 0.596 119.228 118.700 -0.115 0.000 2.336 471 N HA 0.314 5.053 4.740 -0.002 0.000 0.189 471 N C 0.635 176.169 175.510 0.040 0.000 1.113 471 N CA 0.934 53.986 53.050 0.004 0.000 0.858 471 N CB 0.830 39.263 38.487 -0.091 0.000 0.970 471 N HN 0.636 nan 8.380 nan 0.000 0.471 472 G N 0.252 109.087 108.800 0.058 0.000 2.331 472 G HA2 -0.079 3.879 3.960 -0.002 0.000 0.402 472 G HA3 -0.079 3.879 3.960 -0.002 0.000 0.402 472 G C -3.083 171.870 174.900 0.089 0.000 1.275 472 G CA -0.938 44.228 45.100 0.111 0.000 1.003 472 G HN -0.061 nan 8.290 nan 0.000 0.500 473 P HA 0.336 nan 4.420 nan 0.000 0.279 473 P C -0.182 177.161 177.300 0.071 0.000 1.282 473 P CA -0.351 62.812 63.100 0.105 0.000 0.788 473 P CB 0.572 32.353 31.700 0.135 0.000 1.139 474 K N -0.316 120.118 120.400 0.057 0.000 2.518 474 K HA 0.353 4.671 4.320 -0.002 0.000 0.276 474 K C 0.949 177.560 176.600 0.018 0.000 0.974 474 K CA 1.316 57.619 56.287 0.027 0.000 0.986 474 K CB -0.596 31.930 32.500 0.045 0.000 0.901 474 K HN 0.905 nan 8.250 nan 0.000 0.497 475 G N 1.893 110.643 108.800 -0.084 0.000 2.337 475 G HA2 -0.140 3.819 3.960 -0.002 0.000 0.197 475 G HA3 -0.140 3.819 3.960 -0.002 0.000 0.197 475 G C -2.933 171.719 174.900 -0.413 0.000 1.238 475 G CA -1.055 43.895 45.100 -0.251 0.000 1.119 475 G HN 0.461 nan 8.290 nan 0.000 0.514 476 P HA 0.182 nan 4.420 nan 0.000 0.268 476 P C 0.878 178.047 177.300 -0.219 0.000 1.204 476 P CA 1.272 64.134 63.100 -0.397 0.000 0.768 476 P CB 0.975 32.503 31.700 -0.287 0.000 0.842 477 T N -1.676 112.789 114.554 -0.149 0.000 3.037 477 T HA 0.238 4.587 4.350 -0.002 0.000 0.252 477 T C 1.314 175.994 174.700 -0.035 0.000 1.073 477 T CA 0.630 62.696 62.100 -0.057 0.000 1.091 477 T CB -0.768 68.125 68.868 0.041 0.000 0.935 477 T HN 0.634 nan 8.240 nan 0.000 0.488 478 G N 1.355 110.130 108.800 -0.043 0.000 2.198 478 G HA2 -0.239 3.719 3.960 -0.002 0.000 0.257 478 G HA3 -0.239 3.719 3.960 -0.002 0.000 0.257 478 G C -0.146 174.750 174.900 -0.008 0.000 1.042 478 G CA -0.159 44.913 45.100 -0.048 0.000 0.791 478 G HN 0.607 nan 8.290 nan 0.000 0.502 479 F N 0.158 120.049 119.950 -0.098 0.000 2.602 479 F HA 0.382 4.908 4.527 -0.002 0.000 0.367 479 F C 1.711 177.446 175.800 -0.108 0.000 1.126 479 F CA 1.410 59.361 58.000 -0.080 0.000 1.321 479 F CB 0.374 39.341 39.000 -0.055 0.000 1.094 479 F HN 0.278 nan 8.300 nan 0.000 0.594 480 M N 2.500 121.782 119.600 -0.530 0.000 2.957 480 M HA -0.311 4.168 4.480 -0.002 0.000 0.196 480 M C 1.322 177.423 176.300 -0.330 0.000 0.616 480 M CA 1.296 56.353 55.300 -0.405 0.000 0.750 480 M CB -2.111 30.363 32.600 -0.209 0.000 2.689 480 M HN 0.687 nan 8.290 nan 0.000 0.285 481 I N 0.554 120.960 120.570 -0.274 0.000 2.151 481 I HA -0.227 3.942 4.170 -0.002 0.000 0.243 481 I C -0.547 175.479 176.117 -0.152 0.000 1.080 481 I CA 2.289 63.465 61.300 -0.206 0.000 1.339 481 I CB -1.414 36.495 38.000 -0.153 0.000 1.039 481 I HN 0.248 nan 8.210 nan 0.000 0.409 482 P HA -0.128 nan 4.420 nan 0.000 0.215 482 P C 1.673 178.913 177.300 -0.101 0.000 1.153 482 P CA 1.594 64.634 63.100 -0.100 0.000 0.853 482 P CB -0.127 31.520 31.700 -0.088 0.000 0.788 483 T N -0.185 114.272 114.554 -0.162 0.000 2.674 483 T HA -0.095 4.254 4.350 -0.002 0.000 0.265 483 T C 1.713 176.400 174.700 -0.022 0.000 1.039 483 T CA 1.083 63.109 62.100 -0.124 0.000 1.150 483 T CB -0.694 68.046 68.868 -0.214 0.000 0.864 483 T HN -0.053 nan 8.240 nan 0.000 0.427 484 I N 1.125 121.668 120.570 -0.044 0.000 2.252 484 I HA -0.071 4.098 4.170 -0.002 0.000 0.245 484 I C 2.576 178.793 176.117 0.167 0.000 1.102 484 I CA 0.868 62.219 61.300 0.085 0.000 1.385 484 I CB -1.523 36.489 38.000 0.019 0.000 1.064 484 I HN 0.109 nan 8.210 nan 0.000 0.414 485 V N 0.829 120.775 119.914 0.053 0.000 2.287 485 V HA -0.307 3.812 4.120 -0.002 0.000 0.248 485 V C 2.664 178.794 176.094 0.060 0.000 1.053 485 V CA 1.987 64.314 62.300 0.044 0.000 1.027 485 V CB -0.739 31.081 31.823 -0.005 0.000 0.646 485 V HN 0.376 nan 8.190 nan 0.000 0.447 486 Q N -0.883 118.948 119.800 0.052 0.000 2.084 486 Q HA -0.262 4.077 4.340 -0.002 0.000 0.202 486 Q C 1.849 177.904 176.000 0.091 0.000 0.978 486 Q CA 2.380 58.208 55.803 0.043 0.000 0.844 486 Q CB -0.561 28.181 28.738 0.007 0.000 0.898 486 Q HN 0.743 nan 8.270 nan 0.000 0.426 487 W N -0.096 121.191 121.300 -0.022 0.000 2.381 487 W HA -0.081 4.580 4.660 0.001 0.000 0.301 487 W C 1.377 177.904 176.519 0.014 0.000 1.205 487 W CA 1.329 58.675 57.345 0.002 0.000 1.285 487 W CB -0.192 29.282 29.460 0.022 0.000 1.133 487 W HN 0.190 nan 8.180 nan 0.000 0.521 488 L N 0.717 121.987 121.223 0.078 0.000 2.131 488 L HA -0.198 4.140 4.340 -0.002 0.000 0.210 488 L C 2.366 179.142 176.870 -0.157 0.000 1.092 488 L CA 1.437 56.217 54.840 -0.101 0.000 0.759 488 L CB -0.751 41.358 42.059 0.083 0.000 0.903 488 L HN -0.085 nan 8.230 nan 0.000 0.435 489 K N -0.166 120.181 120.400 -0.088 0.000 2.360 489 K HA -0.161 4.158 4.320 -0.002 0.000 0.201 489 K C 1.466 177.994 176.600 -0.119 0.000 1.046 489 K CA 0.932 57.174 56.287 -0.076 0.000 0.945 489 K CB 0.027 32.507 32.500 -0.033 0.000 0.750 489 K HN 0.437 nan 8.250 nan 0.000 0.464 490 Q N -0.000 119.678 119.800 -0.203 0.000 2.220 490 Q HA 0.065 4.404 4.340 -0.002 0.000 0.205 490 Q C -0.060 175.769 176.000 -0.285 0.000 0.865 490 Q CA -0.102 55.574 55.803 -0.211 0.000 0.960 490 Q CB 0.716 29.341 28.738 -0.188 0.000 1.097 490 Q HN 0.145 nan 8.270 nan 0.000 0.493 491 Q N 0.000 119.604 119.800 -0.327 0.000 2.315 491 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 491 Q CA 0.000 55.614 55.803 -0.314 0.000 1.022 491 Q CB 0.000 28.492 28.738 -0.410 0.000 1.108 491 Q HN 0.000 nan 8.270 nan 0.000 0.481